(3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene

C13H20O3 — CID 135040436

IUPAC(3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene
SMILESC1=C\CC2O[C@@H]3CCCO[C@@H]3CC2OCC/1
InChIInChI=1S/C13H20O3/c1-2-5-10-12(14-7-3-1)9-13-11(16-10)6-4-8-15-13/h1-2,10-13H,3-9H2/b2-1-/t10?,11-,12?,13-/m1/s1
InChIKeyNHOHKJPUQRWTOV-MNOLNJFLSA-N
MW224.30 g/mol
LogP2.06
Rot. Bonds

About (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene

(3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene (PubChem CID 135040436) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene.

Molecular Properties

Compound Name(3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene
PubChem CID135040436
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene
SMILESC1=C\CC2O[C@@H]3CCCO[C@@H]3CC2OCC/1
InChIInChI=1S/C13H20O3/c1-2-5-10-12(14-7-3-1)9-13-11(16-10)6-4-8-15-13/h1-2,10-13H,3-9H2/b2-1-/t10?,11-,12?,13-/m1/s1
InChIKeyNHOHKJPUQRWTOV-MNOLNJFLSA-N
XLogP2.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene?
The IUPAC name of (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene (CID 135040436) is (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene.
What is the SMILES notation for (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene?
The canonical SMILES for (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene is C1=C\CC2O[C@@H]3CCCO[C@@H]3CC2OCC/1.
What is the InChIKey of (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene?
The InChIKey is NHOHKJPUQRWTOV-MNOLNJFLSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-5-10-12(14-7-3-1)9-13-11(16-10)6-4-8-15-13/h1-2,10-13H,3-9H2/b2-1-/t10?,11-,12?,13-/m1/s1.
What are the key properties of (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene?
(3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene has a molecular weight of 224.30 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,14Z)-2,7,11-trioxatricyclo[8.6.0.03,8]hexadec-14-ene is sourced from PubChem (CID 135040436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).