(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol

C16H24O6 — CID 91269110

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol
SMILESCc1ccc([C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H24O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3-6,10,12-20H,7-8H2,1-2H3/t10-,12+,13+,14-,15+,16+/m0/s1
InChIKeyBDIXMGXQXAYDPF-JOSVURMMSA-N
MW312.36 g/mol
LogP-0.08
Rot. Bonds5

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol (PubChem CID 91269110) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol
PubChem CID91269110
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol
SMILESCc1ccc([C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H24O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3-6,10,12-20H,7-8H2,1-2H3/t10-,12+,13+,14-,15+,16+/m0/s1
InChIKeyBDIXMGXQXAYDPF-JOSVURMMSA-N
XLogP-0.08
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol (CID 91269110) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol is Cc1ccc([C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol?
The InChIKey is BDIXMGXQXAYDPF-JOSVURMMSA-N. The full InChI is InChI=1S/C16H24O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3-6,10,12-20H,7-8H2,1-2H3/t10-,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol has a molecular weight of 312.36 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-(4-methylphenyl)propoxy]oxane-3,4,5-triol is sourced from PubChem (CID 91269110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).