(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol

C15H18O7 — CID 57339134

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol
SMILESOCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1
InChIKeyGNTPQQUJBAFHOR-MRLBHPIUSA-N
MW310.30 g/mol
LogP-1.79
Rot. Bonds3

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol (PubChem CID 57339134) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol
PubChem CID57339134
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol
SMILESOCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1
InChIKeyGNTPQQUJBAFHOR-MRLBHPIUSA-N
XLogP-1.79
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-1.79
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 (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol (CID 57339134) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol is OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol?
The InChIKey is GNTPQQUJBAFHOR-MRLBHPIUSA-N. The full InChI is InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol has a molecular weight of 310.30 g/mol, XLogP of -1.79, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-ynyl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 57339134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).