[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone

C15H22O3 — CID 10562645

IUPAC[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone
SMILESC[C@H]1CCC=C2CC[C@H](C(=O)C3(CO)CO3)[C@@]21C
InChIInChI=1S/C15H22O3/c1-10-4-3-5-11-6-7-12(14(10,11)2)13(17)15(8-16)9-18-15/h5,10,12,16H,3-4,6-9H2,1-2H3/t10-,12+,14+,15?/m0/s1
InChIKeyHZTUZOGAWFQVSR-FWMSMXIKSA-N
MW250.34 g/mol
LogP2.09
Rot. Bonds3

About [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone

[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone (PubChem CID 10562645) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone
PubChem CID10562645
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone
SMILESC[C@H]1CCC=C2CC[C@H](C(=O)C3(CO)CO3)[C@@]21C
InChIInChI=1S/C15H22O3/c1-10-4-3-5-11-6-7-12(14(10,11)2)13(17)15(8-16)9-18-15/h5,10,12,16H,3-4,6-9H2,1-2H3/t10-,12+,14+,15?/m0/s1
InChIKeyHZTUZOGAWFQVSR-FWMSMXIKSA-N
XLogP2.09
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone 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,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone?
The IUPAC name of [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone (CID 10562645) is [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone.
What is the SMILES notation for [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone?
The canonical SMILES for [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone is C[C@H]1CCC=C2CC[C@H](C(=O)C3(CO)CO3)[C@@]21C.
What is the InChIKey of [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone?
The InChIKey is HZTUZOGAWFQVSR-FWMSMXIKSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-4-3-5-11-6-7-12(14(10,11)2)13(17)15(8-16)9-18-15/h5,10,12,16H,3-4,6-9H2,1-2H3/t10-,12+,14+,15?/m0/s1.
What are the key properties of [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone?
[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone has a molecular weight of 250.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-[2-(hydroxymethyl)oxiran-2-yl]methanone is sourced from PubChem (CID 10562645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).