(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one

C15H20O2 — CID 11139007

IUPAC(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one
SMILESC/C1=C/[C@H]2CC(C)(C)[C@H]3OC(=O)/C(=C/CC1)[C@@H]23
InChIInChI=1S/C15H20O2/c1-9-5-4-6-11-12-10(7-9)8-15(2,3)13(12)17-14(11)16/h6-7,10,12-13H,4-5,8H2,1-3H3/b9-7-,11-6+/t10-,12+,13-/m0/s1
InChIKeyGCAJKQOJGNHDDF-OKVQVWOXSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one

(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one (PubChem CID 11139007) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one.

Molecular Properties

Compound Name(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one
PubChem CID11139007
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one
SMILESC/C1=C/[C@H]2CC(C)(C)[C@H]3OC(=O)/C(=C/CC1)[C@@H]23
InChIInChI=1S/C15H20O2/c1-9-5-4-6-11-12-10(7-9)8-15(2,3)13(12)17-14(11)16/h6-7,10,12-13H,4-5,8H2,1-3H3/b9-7-,11-6+/t10-,12+,13-/m0/s1
InChIKeyGCAJKQOJGNHDDF-OKVQVWOXSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one?
The IUPAC name of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one (CID 11139007) is (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one.
What is the SMILES notation for (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one?
The canonical SMILES for (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one is C/C1=C/[C@H]2CC(C)(C)[C@H]3OC(=O)/C(=C/CC1)[C@@H]23.
What is the InChIKey of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one?
The InChIKey is GCAJKQOJGNHDDF-OKVQVWOXSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-6-11-12-10(7-9)8-15(2,3)13(12)17-14(11)16/h6-7,10,12-13H,4-5,8H2,1-3H3/b9-7-,11-6+/t10-,12+,13-/m0/s1.
What are the key properties of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one?
(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one is sourced from PubChem (CID 11139007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).