(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol

C12H14O2 — CID 5281151

IUPAC(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol
SMILESCC#CC#C/C=C/[C@@H]1OCCC[C@H]1O
InChIInChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1
InChIKeyDTZGSVQZSHOFEV-FIRGKKCLSA-N
MW190.24 g/mol
LogP1.11
Rot. Bonds1

About (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol

(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol (PubChem CID 5281151) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol
PubChem CID5281151
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol
SMILESCC#CC#C/C=C/[C@@H]1OCCC[C@H]1O
InChIInChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1
InChIKeyDTZGSVQZSHOFEV-FIRGKKCLSA-N
XLogP1.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol?
The IUPAC name of (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol (CID 5281151) is (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol.
What is the SMILES notation for (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol?
The canonical SMILES for (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol is CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O.
What is the InChIKey of (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol?
The InChIKey is DTZGSVQZSHOFEV-FIRGKKCLSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol?
(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol has a molecular weight of 190.24 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)-hept-1-en-3,5-diynyl]oxan-3-ol is sourced from PubChem (CID 5281151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).