(1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene

C12H18O — CID 23308884

IUPAC(1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene
SMILESC1=C\CC[C@@H]2O[C@H]2CC/C=C\CC/1
InChIInChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3-,6-4-/t11-,12-/m0/s1
InChIKeyOWUVDWLTQIPNLN-KXNKHNQQSA-N
MW178.27 g/mol
LogP3.22
Rot. Bonds

About (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene

(1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene (PubChem CID 23308884) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene.

Molecular Properties

Compound Name(1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene
PubChem CID23308884
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene
SMILESC1=C\CC[C@@H]2O[C@H]2CC/C=C\CC/1
InChIInChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3-,6-4-/t11-,12-/m0/s1
InChIKeyOWUVDWLTQIPNLN-KXNKHNQQSA-N
XLogP3.22
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene?
The IUPAC name of (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene (CID 23308884) is (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene.
What is the SMILES notation for (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene?
The canonical SMILES for (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene is C1=C\CC[C@@H]2O[C@H]2CC/C=C\CC/1.
What is the InChIKey of (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene?
The InChIKey is OWUVDWLTQIPNLN-KXNKHNQQSA-N. The full InChI is InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3-,6-4-/t11-,12-/m0/s1.
What are the key properties of (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene?
(1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene has a molecular weight of 178.27 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8Z,12S)-13-oxabicyclo[10.1.0]trideca-4,8-diene is sourced from PubChem (CID 23308884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).