(3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one

C7H6O2 — CID 58785337

IUPAC(3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESO=C1C=CC=C[C@]12CO2
InChIInChI=1S/C7H6O2/c8-6-3-1-2-4-7(6)5-9-7/h1-4H,5H2/t7-/m0/s1
InChIKeyMLSDCPNDMOZXCC-ZETCQYMHSA-N
MW122.12 g/mol
LogP0.45
Rot. Bonds

About (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one

(3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 58785337) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name(3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID58785337
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Name(3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESO=C1C=CC=C[C@]12CO2
InChIInChI=1S/C7H6O2/c8-6-3-1-2-4-7(6)5-9-7/h1-4H,5H2/t7-/m0/s1
InChIKeyMLSDCPNDMOZXCC-ZETCQYMHSA-N
XLogP0.45
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-oxaspiro[2.5]octa-5,7-dien-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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 58785337) is (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one is O=C1C=CC=C[C@]12CO2.
What is the InChIKey of (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is MLSDCPNDMOZXCC-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H6O2/c8-6-3-1-2-4-7(6)5-9-7/h1-4H,5H2/t7-/m0/s1.
What are the key properties of (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
(3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 122.12 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 58785337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).