(1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one

C15H20O2 — CID 15818227

IUPAC(1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
SMILESCC1=C[C@@H]2OC(=O)C(C)=C3CC[C@](C)(CC1)[C@H]32
InChIInChI=1S/C15H20O2/c1-9-4-6-15(3)7-5-11-10(2)14(16)17-12(8-9)13(11)15/h8,12-13H,4-7H2,1-3H3/t12-,13+,15-/m0/s1
InChIKeyDGKFETRFKMWAAU-GUTXKFCHSA-N
MW232.32 g/mol
LogP3.38
Rot. Bonds

About (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one

(1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one (PubChem CID 15818227) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one.

Molecular Properties

Compound Name(1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
PubChem CID15818227
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one
SMILESCC1=C[C@@H]2OC(=O)C(C)=C3CC[C@](C)(CC1)[C@H]32
InChIInChI=1S/C15H20O2/c1-9-4-6-15(3)7-5-11-10(2)14(16)17-12(8-9)13(11)15/h8,12-13H,4-7H2,1-3H3/t12-,13+,15-/m0/s1
InChIKeyDGKFETRFKMWAAU-GUTXKFCHSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one?
The IUPAC name of (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one (CID 15818227) is (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one.
What is the SMILES notation for (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one?
The canonical SMILES for (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one is CC1=C[C@@H]2OC(=O)C(C)=C3CC[C@](C)(CC1)[C@H]32.
What is the InChIKey of (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one?
The InChIKey is DGKFETRFKMWAAU-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-4-6-15(3)7-5-11-10(2)14(16)17-12(8-9)13(11)15/h8,12-13H,4-7H2,1-3H3/t12-,13+,15-/m0/s1.
What are the key properties of (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one?
(1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one has a molecular weight of 232.32 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,13R)-1,5,10-trimethyl-7-oxatricyclo[6.4.1.04,13]trideca-4,9-dien-6-one is sourced from PubChem (CID 15818227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).