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

C15H22O4 — CID 139591180

IUPAC(1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/CC[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C15H22O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-5,12-13,16H,6-11H2,1H3/b3-2+,5-4+/t12-,13+,14-,15-/m0/s1
InChIKeyFWYBDFAUXLZJHK-KONCKVPPSA-N
MW266.34 g/mol
LogP1.79
Rot. Bonds4

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

(1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 139591180) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.

Molecular Properties

Compound Name(1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID139591180
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/CC[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C15H22O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-5,12-13,16H,6-11H2,1H3/b3-2+,5-4+/t12-,13+,14-,15-/m0/s1
InChIKeyFWYBDFAUXLZJHK-KONCKVPPSA-N
XLogP1.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.79
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-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The IUPAC name of (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 139591180) is (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.
What is the SMILES notation for (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The canonical SMILES for (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is C/C=C/C=C/CC[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32.
What is the InChIKey of (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is FWYBDFAUXLZJHK-KONCKVPPSA-N. The full InChI is InChI=1S/C15H22O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-5,12-13,16H,6-11H2,1H3/b3-2+,5-4+/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol has a molecular weight of 266.34 g/mol, XLogP of 1.79, 4 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-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 139591180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).