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

C12H22O9S2 — CID 176639100

IUPAC(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILESOC1C(O)[C@H](O)[C@@H](CS)O[C@@H]1O[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H22O9S2/c13-5-3(1-22)19-11(9(17)7(5)15)21-12-10(18)8(16)6(14)4(2-23)20-12/h3-18,22-23H,1-2H2/t3-,4?,5-,6-,7?,8+,9?,10?,11-,12-/m1/s1
InChIKeyLVLYFBOCRJBHIZ-BSPYWDDPSA-N
MW374.43 g/mol
LogP-3.52
Rot. Bonds4

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

(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 176639100) has the molecular formula C12H22O9S2 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID176639100
Molecular FormulaC12H22O9S2
Molecular Weight374.43 g/mol
Exact Mass374.07
IUPAC Name(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILESOC1C(O)[C@H](O)[C@@H](CS)O[C@@H]1O[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H22O9S2/c13-5-3(1-22)19-11(9(17)7(5)15)21-12-10(18)8(16)6(14)4(2-23)20-12/h3-18,22-23H,1-2H2/t3-,4?,5-,6-,7?,8+,9?,10?,11-,12-/m1/s1
InChIKeyLVLYFBOCRJBHIZ-BSPYWDDPSA-N
XLogP-3.52
TPSA149.07 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500374.43
LogP ≤ 5-3.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

(3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 163757656
(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721467
(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 130917803
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
(2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 118908293

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol (CID 176639100) is (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol is OC1C(O)[C@H](O)[C@@H](CS)O[C@@H]1O[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is LVLYFBOCRJBHIZ-BSPYWDDPSA-N. The full InChI is InChI=1S/C12H22O9S2/c13-5-3(1-22)19-11(9(17)7(5)15)21-12-10(18)8(16)6(14)4(2-23)20-12/h3-18,22-23H,1-2H2/t3-,4?,5-,6-,7?,8+,9?,10?,11-,12-/m1/s1.
What are the key properties of (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 374.43 g/mol, XLogP of -3.52, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 176639100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).