(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol

C13H26O11 — CID 90347071

IUPAC(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol
SMILESC[C@H](O)[C@@H](OC(CO)[C@H](O)CO)O[C@H]1C(O)C(O)C(O)O[C@H]1CO
InChIInChI=1S/C13H26O11/c1-5(17)13(23-7(3-15)6(18)2-14)24-11-8(4-16)22-12(21)10(20)9(11)19/h5-21H,2-4H2,1H3/t5-,6+,7?,8-,9?,10?,11+,12?,13-/m0/s1
InChIKeyUALGQKWUZNEPRX-KXZHRNMUSA-N
MW358.34 g/mol
LogP-4.76
Rot. Bonds9

About (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol

(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol (PubChem CID 90347071) has the molecular formula C13H26O11 and a molecular weight of 358.34 g/mol. Its IUPAC name is (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol.

Molecular Properties

Compound Name(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol
PubChem CID90347071
Molecular FormulaC13H26O11
Molecular Weight358.34 g/mol
Exact Mass358.15
IUPAC Name(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol
SMILESC[C@H](O)[C@@H](OC(CO)[C@H](O)CO)O[C@H]1C(O)C(O)C(O)O[C@H]1CO
InChIInChI=1S/C13H26O11/c1-5(17)13(23-7(3-15)6(18)2-14)24-11-8(4-16)22-12(21)10(20)9(11)19/h5-21H,2-4H2,1H3/t5-,6+,7?,8-,9?,10?,11+,12?,13-/m0/s1
InChIKeyUALGQKWUZNEPRX-KXZHRNMUSA-N
XLogP-4.76
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.34
LogP ≤ 5-4.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol with MolForge

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Related Compounds

(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 129095439
5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 174070967
(2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 129095443
(3R,4R)-4-[(1R,2S)-2-hydroxy-1-(oxiran-2-yloxy)propoxy]pentane-1,2,3,5-tetrol
CID 89403321
2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol
CID 176977365
N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide
CID 144594634
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129200217
(2S,3S,4R,5R,6S,7S)-7-(hydroxymethyl)-6-methoxyoxepane-2,3,4,5-tetrol
CID 90798926
(2S,3S,4S,5S)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5-tetrol
CID 91847750
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 161112162
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol?
The IUPAC name of (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol (CID 90347071) is (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol.
What is the SMILES notation for (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol?
The canonical SMILES for (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol is C[C@H](O)[C@@H](OC(CO)[C@H](O)CO)O[C@H]1C(O)C(O)C(O)O[C@H]1CO.
What is the InChIKey of (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol?
The InChIKey is UALGQKWUZNEPRX-KXZHRNMUSA-N. The full InChI is InChI=1S/C13H26O11/c1-5(17)13(23-7(3-15)6(18)2-14)24-11-8(4-16)22-12(21)10(20)9(11)19/h5-21H,2-4H2,1H3/t5-,6+,7?,8-,9?,10?,11+,12?,13-/m0/s1.
What are the key properties of (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol?
(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol has a molecular weight of 358.34 g/mol, XLogP of -4.76, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol is sourced from PubChem (CID 90347071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).