AB42739
79902-63-9 | (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
Manufacturer: A2B Chem
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CatalogNumber
AB42739
ChemicalName
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CasNumber
79902-63-9
MolecularFormula
C25H38O5
MolecularWeight
418.5662
MdlNumber
MFCD00072007
Smiles
CCC(C(=O)OC1CC(C)C=C2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)(C)C
Complexity
706
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
7
HeavyAtomCount
30
HydrogenBondAcceptorCount
5
HydrogenBondDonorCount
1
RotatableBondCount
7
Xlogp3
4.7
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CatalogNumber: AB42739
ChemicalName: (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CasNumber: 79902-63-9
MolecularFormula: C25H38O5
MolecularWeight: 418.5662
MdlNumber: MFCD00072007
Smiles: CCC(C(=O)OC1CC(C)C=C2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)(C)C
Complexity: 706
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 7
HeavyAtomCount: 30
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 1
RotatableBondCount: 7
Xlogp3: 4.7
CatalogNumber:
AB42739
ChemicalName:
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CasNumber:
79902-63-9
MolecularFormula:
C25H38O5
MolecularWeight:
418.5662
MdlNumber:
MFCD00072007
Smiles:
CCC(C(=O)OC1CC(C)C=C2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)(C)C
Complexity:
706
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
7
HeavyAtomCount:
30
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
1
RotatableBondCount:
7
Xlogp3:
4.7
CatalogNumber: AB42740
ChemicalName: 2,4-Dimethoxybenzaldehyde
CasNumber: 613-45-6
MolecularFormula: C9H10O3
MolecularWeight: 166.1739
MdlNumber: MFCD00003311
Smiles: COc1cc(OC)ccc1C=O
Complexity: 147
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 12
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: __
RotatableBondCount: 3
Xlogp3: 1.7
CatalogNumber:
AB42740
ChemicalName:
2,4-Dimethoxybenzaldehyde
CasNumber:
613-45-6
MolecularFormula:
C9H10O3
MolecularWeight:
166.1739
MdlNumber:
MFCD00003311
Smiles:
COc1cc(OC)ccc1C=O
Complexity:
147
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
12
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
__
RotatableBondCount:
3
Xlogp3:
1.7
CatalogNumber: AB42741
ChemicalName: 1-Benzyl-3-oxo-piperidine-4-carboxylic acid ethyl ester
CasNumber: 39514-19-7
MolecularFormula: C15H19NO3
MolecularWeight: 261.3163
MdlNumber: MFCD00044512
Smiles: CCOC(=O)C1CCN(CC1=O)Cc1ccccc1
Complexity: 323
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 19
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: __
RotatableBondCount: 5
Xlogp3: 2.2
CatalogNumber:
AB42741
ChemicalName:
1-Benzyl-3-oxo-piperidine-4-carboxylic acid ethyl ester
CasNumber:
39514-19-7
MolecularFormula:
C15H19NO3
MolecularWeight:
261.3163
MdlNumber:
MFCD00044512
Smiles:
CCOC(=O)C1CCN(CC1=O)Cc1ccccc1
Complexity:
323
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
19
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
__
RotatableBondCount:
5
Xlogp3:
2.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: C1CCn2c(N1)ncc2
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
C1CCn2c(N1)ncc2
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__