(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one

C13H16O2 — CID 11769616

IUPAC(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one
SMILESO=C1C[C@@H]2CO[C@H]3CCC/C=C\CC1=C23
InChIInChI=1S/C13H16O2/c14-11-7-9-8-15-12-6-4-2-1-3-5-10(11)13(9)12/h1,3,9,12H,2,4-8H2/b3-1-/t9-,12+/m1/s1
InChIKeySWOAHDWZBQVFSX-UYROATGTSA-N
MW204.27 g/mol
LogP2.40
Rot. Bonds

About (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one

(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one (PubChem CID 11769616) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one.

Molecular Properties

Compound Name(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one
PubChem CID11769616
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one
SMILESO=C1C[C@@H]2CO[C@H]3CCC/C=C\CC1=C23
InChIInChI=1S/C13H16O2/c14-11-7-9-8-15-12-6-4-2-1-3-5-10(11)13(9)12/h1,3,9,12H,2,4-8H2/b3-1-/t9-,12+/m1/s1
InChIKeySWOAHDWZBQVFSX-UYROATGTSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one?
The IUPAC name of (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one (CID 11769616) is (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one.
What is the SMILES notation for (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one?
The canonical SMILES for (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one is O=C1C[C@@H]2CO[C@H]3CCC/C=C\CC1=C23.
What is the InChIKey of (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one?
The InChIKey is SWOAHDWZBQVFSX-UYROATGTSA-N. The full InChI is InChI=1S/C13H16O2/c14-11-7-9-8-15-12-6-4-2-1-3-5-10(11)13(9)12/h1,3,9,12H,2,4-8H2/b3-1-/t9-,12+/m1/s1.
What are the key properties of (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one?
(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one has a molecular weight of 204.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one is sourced from PubChem (CID 11769616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).