2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one

C12H14O — CID 145446291

IUPAC2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one
SMILESO=C1CCC2=C3C=CCC3CCC12
InChIInChI=1S/C12H14O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h1,3,8,11H,2,4-7H2
InChIKeyFSJRSPBKBTUEAB-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.63
Rot. Bonds

About 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one

2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one (PubChem CID 145446291) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one.

Molecular Properties

Compound Name2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one
PubChem CID145446291
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one
SMILESO=C1CCC2=C3C=CCC3CCC12
InChIInChI=1S/C12H14O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h1,3,8,11H,2,4-7H2
InChIKeyFSJRSPBKBTUEAB-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-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 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one?
The IUPAC name of 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one (CID 145446291) is 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one.
What is the SMILES notation for 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one?
The canonical SMILES for 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one is O=C1CCC2=C3C=CCC3CCC12.
What is the InChIKey of 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one?
The InChIKey is FSJRSPBKBTUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h1,3,8,11H,2,4-7H2.
What are the key properties of 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one?
2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one has a molecular weight of 174.24 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3a,4,5,5a,6-hexahydro-1H-as-indacen-3-one is sourced from PubChem (CID 145446291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).