(1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one

C13H18O2 — CID 15457499

IUPAC(1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one
SMILESC[C@H]1CC[C@H]2CC=C[C@H]3CC(=O)O[C@@H]1[C@H]23
InChIInChI=1S/C13H18O2/c1-8-5-6-9-3-2-4-10-7-11(14)15-13(8)12(9)10/h2,4,8-10,12-13H,3,5-7H2,1H3/t8-,9+,10-,12+,13-/m0/s1
InChIKeyYOGRIXMAWKKEFN-HYZGHFONSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds

About (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one

(1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one (PubChem CID 15457499) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one.

Molecular Properties

Compound Name(1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one
PubChem CID15457499
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one
SMILESC[C@H]1CC[C@H]2CC=C[C@H]3CC(=O)O[C@@H]1[C@H]23
InChIInChI=1S/C13H18O2/c1-8-5-6-9-3-2-4-10-7-11(14)15-13(8)12(9)10/h2,4,8-10,12-13H,3,5-7H2,1H3/t8-,9+,10-,12+,13-/m0/s1
InChIKeyYOGRIXMAWKKEFN-HYZGHFONSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
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,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one?
The IUPAC name of (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one (CID 15457499) is (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one.
What is the SMILES notation for (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one?
The canonical SMILES for (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one is C[C@H]1CC[C@H]2CC=C[C@H]3CC(=O)O[C@@H]1[C@H]23.
What is the InChIKey of (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one?
The InChIKey is YOGRIXMAWKKEFN-HYZGHFONSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-5-6-9-3-2-4-10-7-11(14)15-13(8)12(9)10/h2,4,8-10,12-13H,3,5-7H2,1H3/t8-,9+,10-,12+,13-/m0/s1.
What are the key properties of (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one?
(1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one is sourced from PubChem (CID 15457499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).