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

C14H18O4 — CID 166964017

IUPAC(1S,4S,7S,11R)-7-[(1E,3E)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC=C/C=C/C=C/[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C14H18O4/c1-2-3-4-5-7-14-12-11(6-8-17-14)16-9-13(12,15)10-18-14/h2-5,7,11-12,15H,1,6,8-10H2/b4-3+,7-5+/t11-,12+,13-,14-/m0/s1
InChIKeyRRSVAHVXRYWKIM-AXYSIPPYSA-N
MW250.29 g/mol
LogP1.18
Rot. Bonds3

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

(1S,4S,7S,11R)-7-[(1E,3E)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 166964017) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,4S,7S,11R)-7-[(1E,3E)-hexa-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)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID166964017
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,4S,7S,11R)-7-[(1E,3E)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC=C/C=C/C=C/[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C14H18O4/c1-2-3-4-5-7-14-12-11(6-8-17-14)16-9-13(12,15)10-18-14/h2-5,7,11-12,15H,1,6,8-10H2/b4-3+,7-5+/t11-,12+,13-,14-/m0/s1
InChIKeyRRSVAHVXRYWKIM-AXYSIPPYSA-N
XLogP1.18
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.18
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)-hexa-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)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 166964017) is (1S,4S,7S,11R)-7-[(1E,3E)-hexa-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)-hexa-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)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is 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)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is RRSVAHVXRYWKIM-AXYSIPPYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-3-4-5-7-14-12-11(6-8-17-14)16-9-13(12,15)10-18-14/h2-5,7,11-12,15H,1,6,8-10H2/b4-3+,7-5+/t11-,12+,13-,14-/m0/s1.
What are the key properties of (1S,4S,7S,11R)-7-[(1E,3E)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1S,4S,7S,11R)-7-[(1E,3E)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol has a molecular weight of 250.29 g/mol, XLogP of 1.18, 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)-hexa-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 166964017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).