2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H18O7 — CID 131752499

IUPAC2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#CC#CC(O)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H18O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h1,8-18H,5-7H2
InChIKeyJCEVIZQLLKDJRQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP-2.81
Rot. Bonds5

About 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 131752499) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID131752499
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#CC#CC(O)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H18O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h1,8-18H,5-7H2
InChIKeyJCEVIZQLLKDJRQ-UHFFFAOYSA-N
XLogP-2.81
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-2.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 131752499) is 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is C#CC#CC(O)CCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JCEVIZQLLKDJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h1,8-18H,5-7H2.
What are the key properties of 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 286.28 g/mol, XLogP of -2.81, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyhepta-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 131752499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).