(1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one

C14H22O2 — CID 155813578

IUPAC(1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
SMILESC[C@H]1CC[C@H]2O[C@]2(C)CC/C=C\CC(=O)C1
InChIInChI=1S/C14H22O2/c1-11-7-8-13-14(2,16-13)9-5-3-4-6-12(15)10-11/h3-4,11,13H,5-10H2,1-2H3/b4-3-/t11-,13+,14+/m0/s1
InChIKeyUAOBYMVNPTUJMG-NUNWCGNJSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds

About (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one

(1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one (PubChem CID 155813578) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one.

Molecular Properties

Compound Name(1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
PubChem CID155813578
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
SMILESC[C@H]1CC[C@H]2O[C@]2(C)CC/C=C\CC(=O)C1
InChIInChI=1S/C14H22O2/c1-11-7-8-13-14(2,16-13)9-5-3-4-6-12(15)10-11/h3-4,11,13H,5-10H2,1-2H3/b4-3-/t11-,13+,14+/m0/s1
InChIKeyUAOBYMVNPTUJMG-NUNWCGNJSA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
The IUPAC name of (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one (CID 155813578) is (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one.
What is the SMILES notation for (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
The canonical SMILES for (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one is C[C@H]1CC[C@H]2O[C@]2(C)CC/C=C\CC(=O)C1.
What is the InChIKey of (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
The InChIKey is UAOBYMVNPTUJMG-NUNWCGNJSA-N. The full InChI is InChI=1S/C14H22O2/c1-11-7-8-13-14(2,16-13)9-5-3-4-6-12(15)10-11/h3-4,11,13H,5-10H2,1-2H3/b4-3-/t11-,13+,14+/m0/s1.
What are the key properties of (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
(1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8Z,12R)-4,12-dimethyl-13-oxabicyclo[10.1.0]tridec-8-en-6-one is sourced from PubChem (CID 155813578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).