(1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one

C7H8O2 — CID 134987271

IUPAC(1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESC[C@]12C=C[C@H](CC1=O)O2
InChIInChI=1S/C7H8O2/c1-7-3-2-5(9-7)4-6(7)8/h2-3,5H,4H2,1H3/t5-,7+/m1/s1
InChIKeyGWGMZKDVIFERLU-VDTYLAMSSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

About (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one

(1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one (PubChem CID 134987271) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
PubChem CID134987271
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESC[C@]12C=C[C@H](CC1=O)O2
InChIInChI=1S/C7H8O2/c1-7-3-2-5(9-7)4-6(7)8/h2-3,5H,4H2,1H3/t5-,7+/m1/s1
InChIKeyGWGMZKDVIFERLU-VDTYLAMSSA-N
XLogP0.67
TPSA26.30 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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Trienylfuranone A
CID 132571657
Trienylfuranone B
CID 132571659
7-Oxabicyclo(2.2.1)hept-5-en-2-one
CID 549244
(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 10953449
(1R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 11083853
5-Acetyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12271757
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dione
CID 143246
1-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 12271760
1-[(1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 12271761
1-[(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 101702134
(4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 166449212
1-Oxaspiro[4.5]deca-6,9-diene-3,8-dione
CID 101146423

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one (CID 134987271) is (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one is C[C@]12C=C[C@H](CC1=O)O2.
What is the InChIKey of (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is GWGMZKDVIFERLU-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H8O2/c1-7-3-2-5(9-7)4-6(7)8/h2-3,5H,4H2,1H3/t5-,7+/m1/s1.
What are the key properties of (1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
(1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-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,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 134987271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).