(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol

C15H24O4 — CID 11807695

IUPAC(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol
SMILESC=C[C@H]1O[C@H]2CC[C@H]3OCCC[C@@H]3O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C15H24O4/c1-2-11-10(16)5-6-14-15(18-11)8-7-12-13(19-14)4-3-9-17-12/h2,10-16H,1,3-9H2/t10-,11+,12+,13-,14+,15-/m0/s1
InChIKeyAAJLSXXRQATHEK-MTWVNVMRSA-N
MW268.35 g/mol
LogP1.81
Rot. Bonds1

About (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol

(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol (PubChem CID 11807695) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol.

Molecular Properties

Compound Name(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol
PubChem CID11807695
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol
SMILESC=C[C@H]1O[C@H]2CC[C@H]3OCCC[C@@H]3O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C15H24O4/c1-2-11-10(16)5-6-14-15(18-11)8-7-12-13(19-14)4-3-9-17-12/h2,10-16H,1,3-9H2/t10-,11+,12+,13-,14+,15-/m0/s1
InChIKeyAAJLSXXRQATHEK-MTWVNVMRSA-N
XLogP1.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol?
The IUPAC name of (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol (CID 11807695) is (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol.
What is the SMILES notation for (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol?
The canonical SMILES for (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol is C=C[C@H]1O[C@H]2CC[C@H]3OCCC[C@@H]3O[C@@H]2CC[C@@H]1O.
What is the InChIKey of (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol?
The InChIKey is AAJLSXXRQATHEK-MTWVNVMRSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-11-10(16)5-6-14-15(18-11)8-7-12-13(19-14)4-3-9-17-12/h2,10-16H,1,3-9H2/t10-,11+,12+,13-,14+,15-/m0/s1.
What are the key properties of (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol?
(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol has a molecular weight of 268.35 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol is sourced from PubChem (CID 11807695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).