AI45662
24280-93-1 | (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Manufacturer: A2B Chem
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CatalogNumber
AI45662
ChemicalName
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CasNumber
24280-93-1
MolecularFormula
C17H20O6
MolecularWeight
320.3371
MdlNumber
MFCD00036814
Smiles
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O
Complexity
486
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
23
HydrogenBondAcceptorCount
6
HydrogenBondDonorCount
2
RotatableBondCount
6
Xlogp3
3.2
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CatalogNumber: AI45662
ChemicalName: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CasNumber: 24280-93-1
MolecularFormula: C17H20O6
MolecularWeight: 320.3371
MdlNumber: MFCD00036814
Smiles: COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O
Complexity: 486
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 23
HydrogenBondAcceptorCount: 6
HydrogenBondDonorCount: 2
RotatableBondCount: 6
Xlogp3: 3.2
CatalogNumber:
AI45662
ChemicalName:
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CasNumber:
24280-93-1
MolecularFormula:
C17H20O6
MolecularWeight:
320.3371
MdlNumber:
MFCD00036814
Smiles:
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O
Complexity:
486
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
23
HydrogenBondAcceptorCount:
6
HydrogenBondDonorCount:
2
RotatableBondCount:
6
Xlogp3:
3.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Brc1cccc2n1nnn2
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Brc1cccc2n1nnn2
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AI45664
ChemicalName: Triphosphopyridine nucleotide disodium salt
CasNumber: 24292-60-2
MolecularFormula: C21H26N7Na2O17P3
MolecularWeight: 787.3686630000002
MdlNumber: MFCD00065390
Smiles: O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)O)[O-].[Na+].[Na+]
Complexity: 1280
Covalently-bondedUnitCount: 3
DefinedBondStereocenterCount: __
HeavyAtomCount: 50
HydrogenBondAcceptorCount: 21
HydrogenBondDonorCount: 6
RotatableBondCount: 12
Xlogp3: __
CatalogNumber:
AI45664
ChemicalName:
Triphosphopyridine nucleotide disodium salt
CasNumber:
24292-60-2
MolecularFormula:
C21H26N7Na2O17P3
MolecularWeight:
787.3686630000002
MdlNumber:
MFCD00065390
Smiles:
O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)([O-])[O-])n1cnc2c1ncnc2N)O)[O-].[Na+].[Na+]
Complexity:
1280
Covalently-bondedUnitCount:
3
DefinedBondStereocenterCount:
__
HeavyAtomCount:
50
HydrogenBondAcceptorCount:
21
HydrogenBondDonorCount:
6
RotatableBondCount:
12
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: COC(=O)CCN1CCCC1=O
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
COC(=O)CCN1CCCC1=O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__