(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H28O8 — CID 45360302

IUPAC(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(CO)C(CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H28O8/c1-2-9(7-17)10(3-5-16)4-6-22-15-14(21)13(20)12(19)11(8-18)23-15/h2,9-21H,1,3-8H2/t9?,10?,11-,12-,13+,14-,15-/m1/s1
InChIKeyLXZLWLTYJBHIOS-GUOHCIKTSA-N
MW336.38 g/mol
LogP-2.01
Rot. Bonds10

About (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 45360302) has the molecular formula C15H28O8 and a molecular weight of 336.38 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID45360302
Molecular FormulaC15H28O8
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(CO)C(CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H28O8/c1-2-9(7-17)10(3-5-16)4-6-22-15-14(21)13(20)12(19)11(8-18)23-15/h2,9-21H,1,3-8H2/t9?,10?,11-,12-,13+,14-,15-/m1/s1
InChIKeyLXZLWLTYJBHIOS-GUOHCIKTSA-N
XLogP-2.01
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.38
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 45360302) is (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CC(CO)C(CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LXZLWLTYJBHIOS-GUOHCIKTSA-N. The full InChI is InChI=1S/C15H28O8/c1-2-9(7-17)10(3-5-16)4-6-22-15-14(21)13(20)12(19)11(8-18)23-15/h2,9-21H,1,3-8H2/t9?,10?,11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 336.38 g/mol, XLogP of -2.01, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 45360302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).