AB52232
2450-53-5 | 3,5-Di-O-caffeoylquinic acid
Manufacturer: A2B Chem
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CatalogNumber
AB52232
ChemicalName
3,5-Di-O-caffeoylquinic acid
CasNumber
2450-53-5
MolecularFormula
C25H24O12
MolecularWeight
516.4509
MdlNumber
MFCD00951290
Smiles
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
Complexity
825
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
2
DefinedBondStereocenterCount
2
HeavyAtomCount
37
HydrogenBondAcceptorCount
12
HydrogenBondDonorCount
7
RotatableBondCount
9
Xlogp3
1.5
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CatalogNumber: AB52232
ChemicalName: 3,5-Di-O-caffeoylquinic acid
CasNumber: 2450-53-5
MolecularFormula: C25H24O12
MolecularWeight: 516.4509
MdlNumber: MFCD00951290
Smiles: O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
Complexity: 825
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
DefinedBondStereocenterCount: 2
HeavyAtomCount: 37
HydrogenBondAcceptorCount: 12
HydrogenBondDonorCount: 7
RotatableBondCount: 9
Xlogp3: 1.5
CatalogNumber:
AB52232
ChemicalName:
3,5-Di-O-caffeoylquinic acid
CasNumber:
2450-53-5
MolecularFormula:
C25H24O12
MolecularWeight:
516.4509
MdlNumber:
MFCD00951290
Smiles:
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
Complexity:
825
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
DefinedBondStereocenterCount:
2
HeavyAtomCount:
37
HydrogenBondAcceptorCount:
12
HydrogenBondDonorCount:
7
RotatableBondCount:
9
Xlogp3:
1.5
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity: 542
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: -3.2
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity:
542
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
-3.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: BrCC(=O)C1CCCCC1
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
BrCC(=O)C1CCCCC1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__