(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

C19H28O3 — CID 10780849

IUPAC(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESC=C[C@@]1(C)C[C@H]2CC[C@](C)(C(C)=O)[C@H]3CC(=O)O[C@@H](C1)[C@]23C
InChIInChI=1S/C19H28O3/c1-6-17(3)10-13-7-8-18(4,12(2)20)14-9-16(21)22-15(11-17)19(13,14)5/h6,13-15H,1,7-11H2,2-5H3/t13-,14-,15+,17+,18-,19-/m1/s1
InChIKeyJHDIVXSJNYQNAD-VGAXPNNBSA-N
MW304.43 g/mol
LogP3.92
Rot. Bonds2

About (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (PubChem CID 10780849) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.

Molecular Properties

Compound Name(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
PubChem CID10780849
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESC=C[C@@]1(C)C[C@H]2CC[C@](C)(C(C)=O)[C@H]3CC(=O)O[C@@H](C1)[C@]23C
InChIInChI=1S/C19H28O3/c1-6-17(3)10-13-7-8-18(4,12(2)20)14-9-16(21)22-15(11-17)19(13,14)5/h6,13-15H,1,7-11H2,2-5H3/t13-,14-,15+,17+,18-,19-/m1/s1
InChIKeyJHDIVXSJNYQNAD-VGAXPNNBSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The IUPAC name of (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (CID 10780849) is (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.
What is the SMILES notation for (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The canonical SMILES for (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is C=C[C@@]1(C)C[C@H]2CC[C@](C)(C(C)=O)[C@H]3CC(=O)O[C@@H](C1)[C@]23C.
What is the InChIKey of (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The InChIKey is JHDIVXSJNYQNAD-VGAXPNNBSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-17(3)10-13-7-8-18(4,12(2)20)14-9-16(21)22-15(11-17)19(13,14)5/h6,13-15H,1,7-11H2,2-5H3/t13-,14-,15+,17+,18-,19-/m1/s1.
What are the key properties of (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
(1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,9R,11S,13R)-6-acetyl-11-ethenyl-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is sourced from PubChem (CID 10780849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).