(1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one

C13H16O2 — CID 24851318

IUPAC(1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
SMILESC=C[C@@H]1C[C@H]2C(=O)O[C@H]3CCC(=C)[C@@H]1[C@H]32
InChIInChI=1S/C13H16O2/c1-3-8-6-9-12-10(15-13(9)14)5-4-7(2)11(8)12/h3,8-12H,1-2,4-6H2/t8-,9-,10+,11+,12+/m1/s1
InChIKeyCVVSYEITUYNSJA-GCHJQGSQSA-N
MW204.27 g/mol
LogP2.32
Rot. Bonds1

About (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one

(1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one (PubChem CID 24851318) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one.

Molecular Properties

Compound Name(1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
PubChem CID24851318
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
SMILESC=C[C@@H]1C[C@H]2C(=O)O[C@H]3CCC(=C)[C@@H]1[C@H]32
InChIInChI=1S/C13H16O2/c1-3-8-6-9-12-10(15-13(9)14)5-4-7(2)11(8)12/h3,8-12H,1-2,4-6H2/t8-,9-,10+,11+,12+/m1/s1
InChIKeyCVVSYEITUYNSJA-GCHJQGSQSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.32
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

(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione
CID 134963704
5-Ethenyl-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 57994406
6-ethenyl-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 117914352
6-Ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
CID 5247811
(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione
CID 11107700
(1R,4S,6R,7R,11R)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
CID 11816553
5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxolan-2-one
CID 59043423

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
The IUPAC name of (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one (CID 24851318) is (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one.
What is the SMILES notation for (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
The canonical SMILES for (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one is C=C[C@@H]1C[C@H]2C(=O)O[C@H]3CCC(=C)[C@@H]1[C@H]32.
What is the InChIKey of (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
The InChIKey is CVVSYEITUYNSJA-GCHJQGSQSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-8-6-9-12-10(15-13(9)14)5-4-7(2)11(8)12/h3,8-12H,1-2,4-6H2/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
(1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one is sourced from PubChem (CID 24851318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).