(3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one

C13H18O3 — CID 101058007

IUPAC(3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one
SMILESCCOC1=C[C@@H]2CCC=C[C@]2(OCC)C1=O
InChIInChI=1S/C13H18O3/c1-3-15-11-9-10-7-5-6-8-13(10,12(11)14)16-4-2/h6,8-10H,3-5,7H2,1-2H3/t10-,13+/m0/s1
InChIKeyRPVMTKYOFVFGBY-GXFFZTMASA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds4

About (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one

(3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one (PubChem CID 101058007) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one.

Molecular Properties

Compound Name(3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one
PubChem CID101058007
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one
SMILESCCOC1=C[C@@H]2CCC=C[C@]2(OCC)C1=O
InChIInChI=1S/C13H18O3/c1-3-15-11-9-10-7-5-6-8-13(10,12(11)14)16-4-2/h6,8-10H,3-5,7H2,1-2H3/t10-,13+/m0/s1
InChIKeyRPVMTKYOFVFGBY-GXFFZTMASA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one 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 (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one?
The IUPAC name of (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one (CID 101058007) is (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one.
What is the SMILES notation for (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one?
The canonical SMILES for (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one is CCOC1=C[C@@H]2CCC=C[C@]2(OCC)C1=O.
What is the InChIKey of (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one?
The InChIKey is RPVMTKYOFVFGBY-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18O3/c1-3-15-11-9-10-7-5-6-8-13(10,12(11)14)16-4-2/h6,8-10H,3-5,7H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one?
(3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,7a-diethoxy-4,5-dihydro-3aH-inden-1-one is sourced from PubChem (CID 101058007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).