(2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H36O8 — CID 174183671

IUPAC(2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@@H](OCc1ccccc1)[C@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C26H36O8/c1-2-20(32-16-18-9-5-3-6-10-18)21(33-17-19-11-7-4-8-12-19)13-14-31-26-25(30)24(29)23(28)22(15-27)34-26/h3-12,20-30H,2,13-17H2,1H3/t20-,21+,22-,23+,24+,25-,26+/m1/s1
InChIKeyUOJLXBLWMYGRRM-CCMVJMFSSA-N
MW476.57 g/mol
LogP1.77
Rot. Bonds13

About (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 174183671) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID174183671
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name(2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@@H](OCc1ccccc1)[C@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C26H36O8/c1-2-20(32-16-18-9-5-3-6-10-18)21(33-17-19-11-7-4-8-12-19)13-14-31-26-25(30)24(29)23(28)22(15-27)34-26/h3-12,20-30H,2,13-17H2,1H3/t20-,21+,22-,23+,24+,25-,26+/m1/s1
InChIKeyUOJLXBLWMYGRRM-CCMVJMFSSA-N
XLogP1.77
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite
CID 146479560
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68537800
(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102478836
(2R,3R,4S,5R,6R)-2-[1,3-bis[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101449850

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 174183671) is (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@@H](OCc1ccccc1)[C@H](CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UOJLXBLWMYGRRM-CCMVJMFSSA-N. The full InChI is InChI=1S/C26H36O8/c1-2-20(32-16-18-9-5-3-6-10-18)21(33-17-19-11-7-4-8-12-19)13-14-31-26-25(30)24(29)23(28)22(15-27)34-26/h3-12,20-30H,2,13-17H2,1H3/t20-,21+,22-,23+,24+,25-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 476.57 g/mol, XLogP of 1.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(3S,4R)-3,4-bis(phenylmethoxy)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 174183671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).