(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

C21H32O11 — CID 71716635

IUPAC(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCCC(O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H32O11/c1-2-11(10-6-4-3-5-7-10)30-21-19(28)17(26)15(24)13(32-21)9-29-20-18(27)16(25)14(23)12(8-22)31-20/h3-7,11-28H,2,8-9H2,1H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20+,21+/m0/s1
InChIKeyXGGHJWNOPDDRHZ-ISJITDOKSA-N
MW460.48 g/mol
LogP-2.22
Rot. Bonds8

About (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 71716635) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID71716635
Molecular FormulaC21H32O11
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCCC(O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H32O11/c1-2-11(10-6-4-3-5-7-10)30-21-19(28)17(26)15(24)13(32-21)9-29-20-18(27)16(25)14(23)12(8-22)31-20/h3-7,11-28H,2,8-9H2,1H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20+,21+/m0/s1
InChIKeyXGGHJWNOPDDRHZ-ISJITDOKSA-N
XLogP-2.22
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.48
LogP ≤ 5-2.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 71716635) is (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is CCC(O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is XGGHJWNOPDDRHZ-ISJITDOKSA-N. The full InChI is InChI=1S/C21H32O11/c1-2-11(10-6-4-3-5-7-10)30-21-19(28)17(26)15(24)13(32-21)9-29-20-18(27)16(25)14(23)12(8-22)31-20/h3-7,11-28H,2,8-9H2,1H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 460.48 g/mol, XLogP of -2.22, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 71716635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).