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

C13H24O10S — CID 71717220

IUPAC(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C13H24O10S/c1-21-12-10(20)11(6(16)4(2-14)22-12)23-13-9(19)8(18)7(17)5(3-15)24-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9+,10+,11-,12-,13-/m0/s1
InChIKeyUYBUNGLRIBNRRK-CRCDBTCHSA-N
MW372.39 g/mol
LogP-4.03
Rot. Bonds5

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

(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 71717220) has the molecular formula C13H24O10S and a molecular weight of 372.39 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID71717220
Molecular FormulaC13H24O10S
Molecular Weight372.39 g/mol
Exact Mass372.11
IUPAC Name(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C13H24O10S/c1-21-12-10(20)11(6(16)4(2-14)22-12)23-13-9(19)8(18)7(17)5(3-15)24-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9+,10+,11-,12-,13-/m0/s1
InChIKeyUYBUNGLRIBNRRK-CRCDBTCHSA-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,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol (CID 71717220) is (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol is CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is UYBUNGLRIBNRRK-CRCDBTCHSA-N. The full InChI is InChI=1S/C13H24O10S/c1-21-12-10(20)11(6(16)4(2-14)22-12)23-13-9(19)8(18)7(17)5(3-15)24-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9+,10+,11-,12-,13-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-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,5S,6S)-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 71717220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).