(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

C18H21NO4 — CID 11197828

IUPAC(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCOc1ccc(C2(C#N)C[C@H]3CC(C(=O)O)C[C@H]3C2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-15-4-3-14(7-16(15)23-2)18(10-19)8-12-5-11(17(20)21)6-13(12)9-18/h3-4,7,11-13H,5-6,8-9H2,1-2H3,(H,20,21)/t11?,12-,13+,18?
InChIKeyBHEOYIGPFQUZIV-LJVRBFTLSA-N
MW315.37 g/mol
LogP2.99
Rot. Bonds4

About (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (PubChem CID 11197828) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
PubChem CID11197828
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCOc1ccc(C2(C#N)C[C@H]3CC(C(=O)O)C[C@H]3C2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-15-4-3-14(7-16(15)23-2)18(10-19)8-12-5-11(17(20)21)6-13(12)9-18/h3-4,7,11-13H,5-6,8-9H2,1-2H3,(H,20,21)/t11?,12-,13+,18?
InChIKeyBHEOYIGPFQUZIV-LJVRBFTLSA-N
XLogP2.99
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid with MolForge

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Related Compounds

5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 72752776
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 142985403
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile
CID 11739873
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
methyl 3-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70085888
methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (CID 11197828) is (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is COc1ccc(C2(C#N)C[C@H]3CC(C(=O)O)C[C@H]3C2)cc1OC.
What is the InChIKey of (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The InChIKey is BHEOYIGPFQUZIV-LJVRBFTLSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-15-4-3-14(7-16(15)23-2)18(10-19)8-12-5-11(17(20)21)6-13(12)9-18/h3-4,7,11-13H,5-6,8-9H2,1-2H3,(H,20,21)/t11?,12-,13+,18?.
What are the key properties of (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 11197828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).