AB49925
1401-55-4 | Tannic acid
Manufacturer: A2B Chem
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CatalogNumber
AB49925
ChemicalName
Tannic acid
CasNumber
1401-55-4
MolecularFormula
C76H52O46
MolecularWeight
1701.1985
MdlNumber
MFCD00066397
Smiles
O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
Complexity
3570
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
5
HeavyAtomCount
122
HydrogenBondAcceptorCount
46
HydrogenBondDonorCount
25
RotatableBondCount
31
Xlogp3
6.2
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CatalogNumber: AB49925
ChemicalName: Tannic acid
CasNumber: 1401-55-4
MolecularFormula: C76H52O46
MolecularWeight: 1701.1985
MdlNumber: MFCD00066397
Smiles: O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
Complexity: 3570
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 5
HeavyAtomCount: 122
HydrogenBondAcceptorCount: 46
HydrogenBondDonorCount: 25
RotatableBondCount: 31
Xlogp3: 6.2
CatalogNumber:
AB49925
ChemicalName:
Tannic acid
CasNumber:
1401-55-4
MolecularFormula:
C76H52O46
MolecularWeight:
1701.1985
MdlNumber:
MFCD00066397
Smiles:
O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
Complexity:
3570
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
5
HeavyAtomCount:
122
HydrogenBondAcceptorCount:
46
HydrogenBondDonorCount:
25
RotatableBondCount:
31
Xlogp3:
6.2
CatalogNumber: AB49926
ChemicalName: Tetrahydro-3-(iodomethyl)-furan
CasNumber: 475060-43-6
MolecularFormula: C5H9IO
MolecularWeight: 212.0288
MdlNumber: MFCD06410690
Smiles: ICC1COCC1
Complexity: 56
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 7
HydrogenBondAcceptorCount: 1
HydrogenBondDonorCount: __
RotatableBondCount: 1
Xlogp3: 1.6
CatalogNumber:
AB49926
ChemicalName:
Tetrahydro-3-(iodomethyl)-furan
CasNumber:
475060-43-6
MolecularFormula:
C5H9IO
MolecularWeight:
212.0288
MdlNumber:
MFCD06410690
Smiles:
ICC1COCC1
Complexity:
56
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
7
HydrogenBondAcceptorCount:
1
HydrogenBondDonorCount:
__
RotatableBondCount:
1
Xlogp3:
1.6
CatalogNumber: AB49927
ChemicalName: Methyl 3-hydroxycyclobutanecarboxylate
CasNumber: 4934-99-0
MolecularFormula: C6H10O3
MolecularWeight: 130.1418
MdlNumber: MFCD00512755
Smiles: COC(=O)C1CC(C1)O
Complexity: 116
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 9
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 1
RotatableBondCount: 2
Xlogp3: __
CatalogNumber:
AB49927
ChemicalName:
Methyl 3-hydroxycyclobutanecarboxylate
CasNumber:
4934-99-0
MolecularFormula:
C6H10O3
MolecularWeight:
130.1418
MdlNumber:
MFCD00512755
Smiles:
COC(=O)C1CC(C1)O
Complexity:
116
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
9
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
1
RotatableBondCount:
2
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: N#CCc1cc(F)cc(c1)Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
N#CCc1cc(F)cc(c1)Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__