(1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C16H18O5 — CID 70178482

IUPAC(1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1ccc(C[C@]23C(=O)CC[C@@H]2[C@@H]3C(=O)O)c(OC)c1
InChIInChI=1S/C16H18O5/c1-20-10-4-3-9(12(7-10)21-2)8-16-11(5-6-13(16)17)14(16)15(18)19/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,18,19)/t11-,14-,16-/m1/s1
InChIKeyXSRONYDOGWONQL-DJSGYFEHSA-N
MW290.31 g/mol
LogP1.93
Rot. Bonds5

About (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 70178482) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID70178482
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1ccc(C[C@]23C(=O)CC[C@@H]2[C@@H]3C(=O)O)c(OC)c1
InChIInChI=1S/C16H18O5/c1-20-10-4-3-9(12(7-10)21-2)8-16-11(5-6-13(16)17)14(16)15(18)19/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,18,19)/t11-,14-,16-/m1/s1
InChIKeyXSRONYDOGWONQL-DJSGYFEHSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 70178482) is (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is COc1ccc(C[C@]23C(=O)CC[C@@H]2[C@@H]3C(=O)O)c(OC)c1.
What is the InChIKey of (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is XSRONYDOGWONQL-DJSGYFEHSA-N. The full InChI is InChI=1S/C16H18O5/c1-20-10-4-3-9(12(7-10)21-2)8-16-11(5-6-13(16)17)14(16)15(18)19/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,18,19)/t11-,14-,16-/m1/s1.
What are the key properties of (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 70178482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).