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

C8H8O3 — CID 164675930

IUPAC(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@@H]2O[C@]2(C)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-5(9)7-8(2,11-7)6(4)10/h3,7H,1-2H3/t7-,8+/m0/s1
InChIKeyHIZCZNAIJXPXON-JGVFFNPUSA-N
MW152.15 g/mol
LogP0.24
Rot. Bonds

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

(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 164675930) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID164675930
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@@H]2O[C@]2(C)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-5(9)7-8(2,11-7)6(4)10/h3,7H,1-2H3/t7-,8+/m0/s1
InChIKeyHIZCZNAIJXPXON-JGVFFNPUSA-N
XLogP0.24
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 164675930) is (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=CC(=O)[C@@H]2O[C@]2(C)C1=O.
What is the InChIKey of (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is HIZCZNAIJXPXON-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-3-5(9)7-8(2,11-7)6(4)10/h3,7H,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 152.15 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 164675930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).