(2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid

C15H20O4 — CID 11230843

IUPAC(2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid
SMILESCC(=O)[C@@]1(C)C[C@@H]2C[C@](C)(C(=O)O)CC2=C(C)C1=O
InChIInChI=1S/C15H20O4/c1-8-11-7-14(3,13(18)19)5-10(11)6-15(4,9(2)16)12(8)17/h10H,5-7H2,1-4H3,(H,18,19)/t10-,14-,15+/m0/s1
InChIKeyVFTMSVNDYVXTOG-NZVBXONLSA-N
MW264.32 g/mol
LogP2.37
Rot. Bonds2

About (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid

(2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid (PubChem CID 11230843) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid
PubChem CID11230843
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid
SMILESCC(=O)[C@@]1(C)C[C@@H]2C[C@](C)(C(=O)O)CC2=C(C)C1=O
InChIInChI=1S/C15H20O4/c1-8-11-7-14(3,13(18)19)5-10(11)6-15(4,9(2)16)12(8)17/h10H,5-7H2,1-4H3,(H,18,19)/t10-,14-,15+/m0/s1
InChIKeyVFTMSVNDYVXTOG-NZVBXONLSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-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 (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid?
The IUPAC name of (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid (CID 11230843) is (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid?
The canonical SMILES for (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid is CC(=O)[C@@]1(C)C[C@@H]2C[C@](C)(C(=O)O)CC2=C(C)C1=O.
What is the InChIKey of (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid?
The InChIKey is VFTMSVNDYVXTOG-NZVBXONLSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-11-7-14(3,13(18)19)5-10(11)6-15(4,9(2)16)12(8)17/h10H,5-7H2,1-4H3,(H,18,19)/t10-,14-,15+/m0/s1.
What are the key properties of (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid?
(2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5R)-5-acetyl-2,5,7-trimethyl-6-oxo-1,3,3a,4-tetrahydroindene-2-carboxylic acid is sourced from PubChem (CID 11230843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).