(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol

C14H14O2 — CID 6451387

IUPAC(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol
SMILESCC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O
InChIInChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1
InChIKeyWFJPISZWZQHNLX-GELOPOQCSA-N
MW214.26 g/mol
LogP1.11
Rot. Bonds1

About (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol

(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol (PubChem CID 6451387) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol
PubChem CID6451387
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol
SMILESCC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O
InChIInChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1
InChIKeyWFJPISZWZQHNLX-GELOPOQCSA-N
XLogP1.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol?
The IUPAC name of (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol (CID 6451387) is (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol.
What is the SMILES notation for (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol?
The canonical SMILES for (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol is CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O.
What is the InChIKey of (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol?
The InChIKey is WFJPISZWZQHNLX-GELOPOQCSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol?
(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol has a molecular weight of 214.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol is sourced from PubChem (CID 6451387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).