spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one

C12H16O — CID 102097571

IUPACspiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one
SMILESO=C1C=C2CCCCCC2C12CC2
InChIInChI=1S/C12H16O/c13-11-8-9-4-2-1-3-5-10(9)12(11)6-7-12/h8,10H,1-7H2
InChIKeyHTHAZMKKKXWQES-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.86
Rot. Bonds

About spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one

spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one (PubChem CID 102097571) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Namespiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one
PubChem CID102097571
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Namespiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one
SMILESO=C1C=C2CCCCCC2C12CC2
InChIInChI=1S/C12H16O/c13-11-8-9-4-2-1-3-5-10(9)12(11)6-7-12/h8,10H,1-7H2
InChIKeyHTHAZMKKKXWQES-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-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

Frequently Asked Questions

What is the IUPAC name of spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one?
The IUPAC name of spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one (CID 102097571) is spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one.
What is the SMILES notation for spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one?
The canonical SMILES for spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one is O=C1C=C2CCCCCC2C12CC2.
What is the InChIKey of spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one?
The InChIKey is HTHAZMKKKXWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c13-11-8-9-4-2-1-3-5-10(9)12(11)6-7-12/h8,10H,1-7H2.
What are the key properties of spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one?
spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 102097571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).