(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

C15H20O4 — CID 139591181

IUPAC(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/C=C/[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C15H20O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-6,8,12-13,16H,7,9-11H2,1H3/b3-2+,5-4+,8-6+/t12-,13+,14-,15-/m0/s1
InChIKeyBUGIOXBGPVUSDA-NLFWURSKSA-N
MW264.32 g/mol
LogP1.57
Rot. Bonds3

About (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 139591181) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.

Molecular Properties

Compound Name(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID139591181
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/C=C/[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C15H20O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-6,8,12-13,16H,7,9-11H2,1H3/b3-2+,5-4+,8-6+/t12-,13+,14-,15-/m0/s1
InChIKeyBUGIOXBGPVUSDA-NLFWURSKSA-N
XLogP1.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The IUPAC name of (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 139591181) is (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.
What is the SMILES notation for (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The canonical SMILES for (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is C/C=C/C=C/C=C/[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32.
What is the InChIKey of (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is BUGIOXBGPVUSDA-NLFWURSKSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-6,8,12-13,16H,7,9-11H2,1H3/b3-2+,5-4+,8-6+/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol has a molecular weight of 264.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 139591181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).