(1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H12O2 — CID 10702164

IUPAC(1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C[C@]12C=C[C@](C)(CC(=O)C1)O2
InChIInChI=1S/C10H12O2/c1-3-10-5-4-9(2,12-10)6-8(11)7-10/h3-5H,1,6-7H2,2H3/t9-,10+/m1/s1
InChIKeyVSNYKUIIFJVIME-ZJUUUORDSA-N
MW164.20 g/mol
LogP1.62
Rot. Bonds1

About (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10702164) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10702164
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C[C@]12C=C[C@](C)(CC(=O)C1)O2
InChIInChI=1S/C10H12O2/c1-3-10-5-4-9(2,12-10)6-8(11)7-10/h3-5H,1,6-7H2,2H3/t9-,10+/m1/s1
InChIKeyVSNYKUIIFJVIME-ZJUUUORDSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 642893
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
1,5-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13534070
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
1,2,2-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922073
(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53253441
(1S,5R)-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131139994
(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131163949

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10702164) is (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=C[C@]12C=C[C@](C)(CC(=O)C1)O2.
What is the InChIKey of (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is VSNYKUIIFJVIME-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-10-5-4-9(2,12-10)6-8(11)7-10/h3-5H,1,6-7H2,2H3/t9-,10+/m1/s1.
What are the key properties of (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 164.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-ethenyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10702164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).