(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol

C12H22O10S — CID 46936622

IUPAC(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](S[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m0/s1
InChIKeyVDQIIPZYLPYPNM-SYQMOTIOSA-N
MW358.37 g/mol
LogP-4.68
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol (PubChem CID 46936622) has the molecular formula C12H22O10S and a molecular weight of 358.37 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol
PubChem CID46936622
Molecular FormulaC12H22O10S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](S[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m0/s1
InChIKeyVDQIIPZYLPYPNM-SYQMOTIOSA-N
XLogP-4.68
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.37
LogP ≤ 5-4.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol (CID 46936622) is (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol is OC[C@@H]1O[C@H](S[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
The InChIKey is VDQIIPZYLPYPNM-SYQMOTIOSA-N. The full InChI is InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol has a molecular weight of 358.37 g/mol, XLogP of -4.68, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 46936622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).