(1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one

C16H24O3 — CID 132606289

IUPAC(1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one
SMILESO=C1CCC/C=C/C[C@@H]2O[C@H](CO1)[C@H]1CCCC[C@H]12
InChIInChI=1S/C16H24O3/c17-16-10-4-2-1-3-9-14-12-7-5-6-8-13(12)15(19-14)11-18-16/h1,3,12-15H,2,4-11H2/b3-1+/t12-,13+,14+,15-/m1/s1
InChIKeyIPZDUJHEOXSEBT-HOZQBRSESA-N
MW264.36 g/mol
LogP3.23
Rot. Bonds

About (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one

(1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one (PubChem CID 132606289) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one.

Molecular Properties

Compound Name(1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one
PubChem CID132606289
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one
SMILESO=C1CCC/C=C/C[C@@H]2O[C@H](CO1)[C@H]1CCCC[C@H]12
InChIInChI=1S/C16H24O3/c17-16-10-4-2-1-3-9-14-12-7-5-6-8-13(12)15(19-14)11-18-16/h1,3,12-15H,2,4-11H2/b3-1+/t12-,13+,14+,15-/m1/s1
InChIKeyIPZDUJHEOXSEBT-HOZQBRSESA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one?
The IUPAC name of (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one (CID 132606289) is (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one.
What is the SMILES notation for (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one?
The canonical SMILES for (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one is O=C1CCC/C=C/C[C@@H]2O[C@H](CO1)[C@H]1CCCC[C@H]12.
What is the InChIKey of (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one?
The InChIKey is IPZDUJHEOXSEBT-HOZQBRSESA-N. The full InChI is InChI=1S/C16H24O3/c17-16-10-4-2-1-3-9-14-12-7-5-6-8-13(12)15(19-14)11-18-16/h1,3,12-15H,2,4-11H2/b3-1+/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one?
(1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one has a molecular weight of 264.36 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8E,11S,12R,17S)-3,18-dioxatricyclo[9.6.1.012,17]octadec-8-en-4-one is sourced from PubChem (CID 132606289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).