(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol

C13H24O9S2 — CID 10362843

IUPAC(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CO)[C@@H](S[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O9S2/c1-21-12-9(19)8(18)11(4(2-14)22-12)24-13-10(20)7(17)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13-/m1/s1
InChIKeyMIMSJGCZCQIHFW-GQMWFRSDSA-N
MW388.46 g/mol
LogP-3.31
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 10362843) has the molecular formula C13H24O9S2 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID10362843
Molecular FormulaC13H24O9S2
Molecular Weight388.46 g/mol
Exact Mass388.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CO)[C@@H](S[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O9S2/c1-21-12-9(19)8(18)11(4(2-14)22-12)24-13-10(20)7(17)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13-/m1/s1
InChIKeyMIMSJGCZCQIHFW-GQMWFRSDSA-N
XLogP-3.31
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500388.46
LogP ≤ 5-3.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol (CID 10362843) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol is CO[C@H]1O[C@H](CO)[C@@H](S[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is MIMSJGCZCQIHFW-GQMWFRSDSA-N. The full InChI is InChI=1S/C13H24O9S2/c1-21-12-9(19)8(18)11(4(2-14)22-12)24-13-10(20)7(17)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 388.46 g/mol, XLogP of -3.31, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 10362843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).