(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

C7H8O2 — CID 10374460

IUPAC(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC1=C[C@@H]2O[C@]2(C)C1=O
InChIInChI=1S/C7H8O2/c1-4-3-5-7(2,9-5)6(4)8/h3,5H,1-2H3/t5-,7-/m0/s1
InChIKeyZFKWOWPFPXKRDV-FSPLSTOPSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

About (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (PubChem CID 10374460) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.

Molecular Properties

Compound Name(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
PubChem CID10374460
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC1=C[C@@H]2O[C@]2(C)C1=O
InChIInChI=1S/C7H8O2/c1-4-3-5-7(2,9-5)6(4)8/h3,5H,1-2H3/t5-,7-/m0/s1
InChIKeyZFKWOWPFPXKRDV-FSPLSTOPSA-N
XLogP0.67
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
1,3-Dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 71370339
(4E)-4-ethylidene-2,5-dimethyloxolan-3-one
CID 20566149
4-Ethylidene-2,5-dimethyloxolan-3-one
CID 53672337
3-Methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 139775745
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
CID 140997049
5,6,8-Trimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674228
1-(Methoxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 14566492
CID 14566493
CID 14566493
(1R,5R)-1-(ethoxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 14566500
5-Methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 14566517
(1R,5R)-5-methyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 14566518

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The IUPAC name of (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (CID 10374460) is (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.
What is the SMILES notation for (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The canonical SMILES for (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is CC1=C[C@@H]2O[C@]2(C)C1=O.
What is the InChIKey of (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The InChIKey is ZFKWOWPFPXKRDV-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H8O2/c1-4-3-5-7(2,9-5)6(4)8/h3,5H,1-2H3/t5-,7-/m0/s1.
What are the key properties of (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is sourced from PubChem (CID 10374460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).