(1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

C7H8O2 — CID 102260067

IUPAC(1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESC[C@]12CC(=O)C=C[C@H]1O2
InChIInChI=1S/C7H8O2/c1-7-4-5(8)2-3-6(7)9-7/h2-3,6H,4H2,1H3/t6-,7+/m1/s1
InChIKeyHSPKYPJQMNWTGN-RQJHMYQMSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

About (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

(1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 102260067) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID102260067
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESC[C@]12CC(=O)C=C[C@H]1O2
InChIInChI=1S/C7H8O2/c1-7-4-5(8)2-3-6(7)9-7/h2-3,6H,4H2,1H3/t6-,7+/m1/s1
InChIKeyHSPKYPJQMNWTGN-RQJHMYQMSA-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

7-Oxabicyclo[4.1.0]hept-4-en-3-one
CID 85922651
(1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 11973983
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone
CID 139242833
(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one
CID 155934596
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
1,3-Dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 71370339
(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130436895
3-Methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 139775745
6-Oxabicyclo[3.2.1]oct-3-en-2-one
CID 141255465
2,2,5,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10329660
(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 10374460
CID 45120329
CID 45120329

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 102260067) is (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is C[C@]12CC(=O)C=C[C@H]1O2.
What is the InChIKey of (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is HSPKYPJQMNWTGN-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H8O2/c1-7-4-5(8)2-3-6(7)9-7/h2-3,6H,4H2,1H3/t6-,7+/m1/s1.
What are the key properties of (1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
(1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-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,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 102260067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).