(1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione

C7H6O4 — CID 155903758

IUPAC(1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione
SMILESC[C@H]1C(=O)C(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h2,6-7H,1H3/t2-,6+,7-/m0/s1
InChIKeyNYFMSQHOGRWGFD-OOVQLBIQSA-N
MW154.12 g/mol
LogP-0.89
Rot. Bonds

About (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione

(1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione (PubChem CID 155903758) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione.

Molecular Properties

Compound Name(1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione
PubChem CID155903758
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name(1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione
SMILESC[C@H]1C(=O)C(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h2,6-7H,1H3/t2-,6+,7-/m0/s1
InChIKeyNYFMSQHOGRWGFD-OOVQLBIQSA-N
XLogP-0.89
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione 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,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione?
The IUPAC name of (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione (CID 155903758) is (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione.
What is the SMILES notation for (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione?
The canonical SMILES for (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione is C[C@H]1C(=O)C(=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione?
The InChIKey is NYFMSQHOGRWGFD-OOVQLBIQSA-N. The full InChI is InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h2,6-7H,1H3/t2-,6+,7-/m0/s1.
What are the key properties of (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione?
(1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione has a molecular weight of 154.12 g/mol, XLogP of -0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione is sourced from PubChem (CID 155903758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).