3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one

C10H14O2 — CID 130037537

IUPAC3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one
SMILESO=C1CC2CCCCC2C2OC12
InChIInChI=1S/C10H14O2/c11-8-5-6-3-1-2-4-7(6)9-10(8)12-9/h6-7,9-10H,1-5H2
InChIKeyZFYJMBGPVOLKIG-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.53
Rot. Bonds

About 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one

3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one (PubChem CID 130037537) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one.

Molecular Properties

Compound Name3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one
PubChem CID130037537
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one
SMILESO=C1CC2CCCCC2C2OC12
InChIInChI=1S/C10H14O2/c11-8-5-6-3-1-2-4-7(6)9-10(8)12-9/h6-7,9-10H,1-5H2
InChIKeyZFYJMBGPVOLKIG-UHFFFAOYSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 15724631
(4aS,4bR,8aS,10aR)-2,3,4,4a,4b,5,6,7,8,8a,10,10a-dodecahydro-1H-phenanthren-9-one
CID 12555701
(3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 90464428
2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one
CID 565423
CID 89126778
CID 89126778
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078
4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 130036900
2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde
CID 6711561
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 101146780
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334
(2R,6R)-tricyclo[5.2.1.02,6]decan-8-one
CID 91749107

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one?
The IUPAC name of 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one (CID 130037537) is 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one.
What is the SMILES notation for 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one?
The canonical SMILES for 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one is O=C1CC2CCCCC2C2OC12.
What is the InChIKey of 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one?
The InChIKey is ZFYJMBGPVOLKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-8-5-6-3-1-2-4-7(6)9-10(8)12-9/h6-7,9-10H,1-5H2.
What are the key properties of 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one?
3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one is sourced from PubChem (CID 130037537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).