(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol

C12H24O10 — CID 91862601

IUPAC(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol
SMILESC[C@@H]1O[C@@H](O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1
InChIKeyNKGNTLYKGAFLAZ-YYXBYDBJSA-N
MW328.31 g/mol
LogP-4.73
Rot. Bonds7

About (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol

(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol (PubChem CID 91862601) has the molecular formula C12H24O10 and a molecular weight of 328.31 g/mol. Its IUPAC name is (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol
PubChem CID91862601
Molecular FormulaC12H24O10
Molecular Weight328.31 g/mol
Exact Mass328.14
IUPAC Name(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol
SMILESC[C@@H]1O[C@@H](O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1
InChIKeyNKGNTLYKGAFLAZ-YYXBYDBJSA-N
XLogP-4.73
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.31
LogP ≤ 5-4.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol with MolForge

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Related Compounds

(2S,3R,4R)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,5-tetrol
CID 91862445
(2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal
CID 89454391
(2R,3R,4R,5S)-6-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,5-tetrol
CID 91862599
(2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
CID 53477865
N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide
CID 53431984
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
CID 54235326
(2R,3S,4S,5S)-2-methyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 171600108
(2R,3R,4R,5S)-4-[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 171125657
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
CID 91216486
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2R,3R,4S,5R)-2-amino-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyhexanal
CID 121434409

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol?
The IUPAC name of (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol (CID 91862601) is (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol.
What is the SMILES notation for (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol?
The canonical SMILES for (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol is C[C@@H]1O[C@@H](O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol?
The InChIKey is NKGNTLYKGAFLAZ-YYXBYDBJSA-N. The full InChI is InChI=1S/C12H24O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol?
(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol has a molecular weight of 328.31 g/mol, XLogP of -4.73, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol is sourced from PubChem (CID 91862601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).