methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate

C14H20O3 — CID 11424883

IUPACmethyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]2CC(C(C)=O)=C[C@]21C
InChIInChI=1S/C14H20O3/c1-9(15)10-7-11-5-4-6-12(13(16)17-3)14(11,2)8-10/h8,11-12H,4-7H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyQQRBZSIGFUEPRF-SGMGOOAPSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds2

About methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate

methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 11424883) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate
PubChem CID11424883
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]2CC(C(C)=O)=C[C@]21C
InChIInChI=1S/C14H20O3/c1-9(15)10-7-11-5-4-6-12(13(16)17-3)14(11,2)8-10/h8,11-12H,4-7H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyQQRBZSIGFUEPRF-SGMGOOAPSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate 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 methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate?
The IUPAC name of methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate (CID 11424883) is methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate is COC(=O)[C@@H]1CCC[C@H]2CC(C(C)=O)=C[C@]21C.
What is the InChIKey of methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate?
The InChIKey is QQRBZSIGFUEPRF-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)10-7-11-5-4-6-12(13(16)17-3)14(11,2)8-10/h8,11-12H,4-7H2,1-3H3/t11-,12-,14+/m0/s1.
What are the key properties of methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate?
methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aS)-2-acetyl-3a-methyl-1,4,5,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 11424883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).