2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one

C12H18O — CID 565423

IUPAC2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one
SMILESO=C1CC2CCCC2C2CCCC12
InChIInChI=1S/C12H18O/c13-12-7-8-3-1-4-9(8)10-5-2-6-11(10)12/h8-11H,1-7H2
InChIKeyXOHJEWIMZYOTAB-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds

About 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one

2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one (PubChem CID 565423) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one.

Molecular Properties

Compound Name2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one
PubChem CID565423
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one
SMILESO=C1CC2CCCC2C2CCCC12
InChIInChI=1S/C12H18O/c13-12-7-8-3-1-4-9(8)10-5-2-6-11(10)12/h8-11H,1-7H2
InChIKeyXOHJEWIMZYOTAB-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-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

(4aS,4bR,8aS,10aR)-2,3,4,4a,4b,5,6,7,8,8a,10,10a-dodecahydro-1H-phenanthren-9-one
CID 12555701
(2R,6R)-tricyclo[5.2.1.02,6]decan-8-one
CID 91749107
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334
methane;tricyclo[5.2.1.02,6]decan-8-one
CID 162040407
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410
(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
CID 67931978
2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde
CID 6711561
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 15724631
3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 12882556
3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one
CID 130037537

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one?
The IUPAC name of 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one (CID 565423) is 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one.
What is the SMILES notation for 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one?
The canonical SMILES for 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one is O=C1CC2CCCC2C2CCCC12.
What is the InChIKey of 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one?
The InChIKey is XOHJEWIMZYOTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c13-12-7-8-3-1-4-9(8)10-5-2-6-11(10)12/h8-11H,1-7H2.
What are the key properties of 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one?
2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one has a molecular weight of 178.27 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-4-one is sourced from PubChem (CID 565423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).