(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol

C16H20O7 — CID 57339135

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol
SMILESCOc1ccc(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyUYJNIDIDTZJFNU-OWYFMNJBSA-N
MW324.33 g/mol
LogP-1.14
Rot. Bonds4

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol (PubChem CID 57339135) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol
PubChem CID57339135
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol
SMILESCOc1ccc(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyUYJNIDIDTZJFNU-OWYFMNJBSA-N
XLogP-1.14
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
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,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol (CID 57339135) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol is COc1ccc(C#CCO[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,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol?
The InChIKey is UYJNIDIDTZJFNU-OWYFMNJBSA-N. The full InChI is InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol has a molecular weight of 324.33 g/mol, XLogP of -1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol is sourced from PubChem (CID 57339135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).