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

C12H22O10S — CID 3083471

IUPAC(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10S/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
InChIKeyLZOBVHNAVZABHO-NCFXGAEVSA-N
MW358.37 g/mol
LogP-4.68
Rot. Bonds4

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

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol (PubChem CID 3083471) has the molecular formula C12H22O10S and a molecular weight of 358.37 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol
PubChem CID3083471
Molecular FormulaC12H22O10S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10S/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
InChIKeyLZOBVHNAVZABHO-NCFXGAEVSA-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,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol (CID 3083471) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol is OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol?
The InChIKey is LZOBVHNAVZABHO-NCFXGAEVSA-N. The full InChI is InChI=1S/C12H22O10S/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol?
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-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,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,4,5-triol is sourced from PubChem (CID 3083471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).