(1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C7H6O3 — CID 90657428

IUPAC(1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H6O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,6-7H,1H3/t6-,7+/m1/s1
InChIKeyQMPGHDQKVHABLV-RQJHMYQMSA-N
MW138.12 g/mol
LogP-0.15
Rot. Bonds

About (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

(1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 90657428) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID90657428
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name(1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H6O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,6-7H,1H3/t6-,7+/m1/s1
InChIKeyQMPGHDQKVHABLV-RQJHMYQMSA-N
XLogP-0.15
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione 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 (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 90657428) is (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=CC(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is QMPGHDQKVHABLV-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H6O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,6-7H,1H3/t6-,7+/m1/s1.
What are the key properties of (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 138.12 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 90657428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).