(2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol

C13H24O10S — CID 101173563

IUPAC(2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CO[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O10S/c1-21-12-10(19)8(17)6(15)4(23-12)3-22-13-11(20)9(18)7(16)5(2-14)24-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7-,8+,9+,10-,11-,12+,13-/m1/s1
InChIKeyCBQWWUJAQQIOAZ-PFOMBOSSSA-N
MW372.39 g/mol
LogP-4.03
Rot. Bonds5

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

(2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 101173563) has the molecular formula C13H24O10S and a molecular weight of 372.39 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID101173563
Molecular FormulaC13H24O10S
Molecular Weight372.39 g/mol
Exact Mass372.11
IUPAC Name(2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CO[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O10S/c1-21-12-10(19)8(17)6(15)4(23-12)3-22-13-11(20)9(18)7(16)5(2-14)24-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7-,8+,9+,10-,11-,12+,13-/m1/s1
InChIKeyCBQWWUJAQQIOAZ-PFOMBOSSSA-N
XLogP-4.03
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500372.39
LogP ≤ 5-4.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101155404
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
CID 25194280
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol (CID 101173563) is (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol is CO[C@H]1O[C@H](CO[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is CBQWWUJAQQIOAZ-PFOMBOSSSA-N. The full InChI is InChI=1S/C13H24O10S/c1-21-12-10(19)8(17)6(15)4(23-12)3-22-13-11(20)9(18)7(16)5(2-14)24-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7-,8+,9+,10-,11-,12+,13-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 372.39 g/mol, XLogP of -4.03, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 101173563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).