(2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol

C12H20O6 — CID 166626998

IUPAC(2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h1,8-16H,3-7H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyAQXQCIOZWCQYTD-RMPHRYRLSA-N
MW260.29 g/mol
LogP-1.39
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 166626998) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID166626998
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h1,8-16H,3-7H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyAQXQCIOZWCQYTD-RMPHRYRLSA-N
XLogP-1.39
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 166626998) is (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol is C#CCCCCO[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-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AQXQCIOZWCQYTD-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H20O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h1,8-16H,3-7H2/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 260.29 g/mol, XLogP of -1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 166626998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).