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

C14H20O4 — CID 166964030

IUPAC(1S,4S,7S,11R)-7-[(3E)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC=C/C=C/CC[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C14H20O4/c1-2-3-4-5-7-14-12-11(6-8-17-14)16-9-13(12,15)10-18-14/h2-4,11-12,15H,1,5-10H2/b4-3+/t11-,12+,13-,14-/m0/s1
InChIKeyBPSXJCFRKLTFJB-QAPHHLOHSA-N
MW252.31 g/mol
LogP1.40
Rot. Bonds4

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

(1S,4S,7S,11R)-7-[(3E)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 166964030) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,4S,7S,11R)-7-[(3E)-hexa-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)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID166964030
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,4S,7S,11R)-7-[(3E)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC=C/C=C/CC[C@]12OCC[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C14H20O4/c1-2-3-4-5-7-14-12-11(6-8-17-14)16-9-13(12,15)10-18-14/h2-4,11-12,15H,1,5-10H2/b4-3+/t11-,12+,13-,14-/m0/s1
InChIKeyBPSXJCFRKLTFJB-QAPHHLOHSA-N
XLogP1.40
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.40
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)-hexa-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)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 166964030) is (1S,4S,7S,11R)-7-[(3E)-hexa-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)-hexa-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)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is 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)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is BPSXJCFRKLTFJB-QAPHHLOHSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-7-14-12-11(6-8-17-14)16-9-13(12,15)10-18-14/h2-4,11-12,15H,1,5-10H2/b4-3+/t11-,12+,13-,14-/m0/s1.
What are the key properties of (1S,4S,7S,11R)-7-[(3E)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1S,4S,7S,11R)-7-[(3E)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol has a molecular weight of 252.31 g/mol, XLogP of 1.40, 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)-hexa-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 166964030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).