(3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

C13H24O9S — CID 71165826

IUPAC(3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCOC1OC(CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CSC)C(O)[C@H]2O)[C@H]1O
InChIInChI=1S/C13H24O9S/c1-19-12-10(18)11(8(16)5(3-14)20-12)22-13-9(17)7(15)6(21-13)4-23-2/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8+,9+,10+,11-,12?,13-/m0/s1
InChIKeyXEOMGTCIPGUONI-SFGAIXIRSA-N
MW356.39 g/mol
LogP-2.73
Rot. Bonds6

About (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

(3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (PubChem CID 71165826) has the molecular formula C13H24O9S and a molecular weight of 356.39 g/mol. Its IUPAC name is (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
PubChem CID71165826
Molecular FormulaC13H24O9S
Molecular Weight356.39 g/mol
Exact Mass356.11
IUPAC Name(3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCOC1OC(CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CSC)C(O)[C@H]2O)[C@H]1O
InChIInChI=1S/C13H24O9S/c1-19-12-10(18)11(8(16)5(3-14)20-12)22-13-9(17)7(15)6(21-13)4-23-2/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8+,9+,10+,11-,12?,13-/m0/s1
InChIKeyXEOMGTCIPGUONI-SFGAIXIRSA-N
XLogP-2.73
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-2.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol with MolForge

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Related Compounds

(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 24859211
(2S,4R,5S)-5-[(2S,3S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 71165824
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10720702
(2R,4S,5S)-2-[[(3R,4S,6R)-6-[(2S,4S,5R)-2-[(2R,4S,5R)-2-[(3R,4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89270931
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288759
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 101072516
(2S,3S,5S)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 90346392
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098104

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The IUPAC name of (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (CID 71165826) is (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.
What is the SMILES notation for (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The canonical SMILES for (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is COC1OC(CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CSC)C(O)[C@H]2O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The InChIKey is XEOMGTCIPGUONI-SFGAIXIRSA-N. The full InChI is InChI=1S/C13H24O9S/c1-19-12-10(18)11(8(16)5(3-14)20-12)22-13-9(17)7(15)6(21-13)4-23-2/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8+,9+,10+,11-,12?,13-/m0/s1.
What are the key properties of (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
(3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol has a molecular weight of 356.39 g/mol, XLogP of -2.73, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-[(2R,3R,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is sourced from PubChem (CID 71165826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).