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

C13H24O9 — CID 59107631

IUPAC(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1O[C@@H](O[C@H]2C(C)O[C@@H](CO)[C@@H](O)C2O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C13H24O9/c1-4-7(15)9(17)11(19)13(21-4)22-12-5(2)20-6(3-14)8(16)10(12)18/h4-19H,3H2,1-2H3/t4?,5?,6-,7?,8+,9+,10?,11-,12-,13-/m0/s1
InChIKeyVXGCJICMYSRTHY-WGLCJMERSA-N
MW324.33 g/mol
LogP-3.30
Rot. Bonds3

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

(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 59107631) has the molecular formula C13H24O9 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID59107631
Molecular FormulaC13H24O9
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1O[C@@H](O[C@H]2C(C)O[C@@H](CO)[C@@H](O)C2O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C13H24O9/c1-4-7(15)9(17)11(19)13(21-4)22-12-5(2)20-6(3-14)8(16)10(12)18/h4-19H,3H2,1-2H3/t4?,5?,6-,7?,8+,9+,10?,11-,12-,13-/m0/s1
InChIKeyVXGCJICMYSRTHY-WGLCJMERSA-N
XLogP-3.30
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.33
LogP ≤ 5-3.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R)-2-[(3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58700676
(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 90276864
(2S,4S,5S)-2-[(3S,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol;(3R,6S)-2,6-dimethyloxane-3,4,5-triol
CID 159941521
(3R,4S,5R,6R)-4-[(2S,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91844968
(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91846448
(3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91859812
(2S,3R,4R,5R,6R)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
CID 91858569
(3S,4R,5S,6S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 91858235
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162920396
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852689
(2R,3S,4R,5S,6S)-2-[(3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91855531

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 59107631) is (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1O[C@@H](O[C@H]2C(C)O[C@@H](CO)[C@@H](O)C2O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is VXGCJICMYSRTHY-WGLCJMERSA-N. The full InChI is InChI=1S/C13H24O9/c1-4-7(15)9(17)11(19)13(21-4)22-12-5(2)20-6(3-14)8(16)10(12)18/h4-19H,3H2,1-2H3/t4?,5?,6-,7?,8+,9+,10?,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 324.33 g/mol, XLogP of -3.30, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 59107631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).