(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol

C15H28O13 — CID 132568105

IUPAC(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC(CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C15H28O13/c16-1-5(2-17)25-15-11(24)13(8(21)7(4-19)26-15)28-14-10(23)9(22)12(27-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-/m1/s1
InChIKeyJTZBNNINTRLBCN-CXYVVXHOSA-N
MW416.38 g/mol
LogP-6.02
Rot. Bonds9

About (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol

(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 132568105) has the molecular formula C15H28O13 and a molecular weight of 416.38 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID132568105
Molecular FormulaC15H28O13
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Name(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC(CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C15H28O13/c16-1-5(2-17)25-15-11(24)13(8(21)7(4-19)26-15)28-14-10(23)9(22)12(27-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-/m1/s1
InChIKeyJTZBNNINTRLBCN-CXYVVXHOSA-N
XLogP-6.02
TPSA218.99 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500416.38
LogP ≤ 5-6.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 11466233
(2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 122383720
(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 171125381
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1,3-dihydroxypropan-2-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101255054
(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91853001
(2R,4S,5R)-2-[(3S,4R,6S)-4-[(2S,3S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-[(2R,4R,5S)-4-[(2S,3S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 157456974
2-(1,2-dihydroxyethyl)-6-[2-(1,2-dihydroxyethyl)-3,5,6-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 14236845
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91850175
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 11203045
(2R,3R,4R,5S)-2-[[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3-hydroxyoxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 176512455
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 171126305

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol (CID 132568105) is (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol is OCC(CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is JTZBNNINTRLBCN-CXYVVXHOSA-N. The full InChI is InChI=1S/C15H28O13/c16-1-5(2-17)25-15-11(24)13(8(21)7(4-19)26-15)28-14-10(23)9(22)12(27-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol?
(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 416.38 g/mol, XLogP of -6.02, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 132568105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).