[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

C19H26O11 — CID 24879693

IUPAC[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1
InChIKeyRXRSNDCGNOOFLH-VZNNHAMSSA-N
MW430.41 g/mol
LogP-2.85
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (PubChem CID 24879693) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID24879693
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1
InChIKeyRXRSNDCGNOOFLH-VZNNHAMSSA-N
XLogP-2.85
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.41
LogP ≤ 5-2.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 89270945
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate
CID 91864486
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
CID 11028330
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
CID 160981871
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate
CID 162984493
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 24879693) is [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is RXRSNDCGNOOFLH-VZNNHAMSSA-N. The full InChI is InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 430.41 g/mol, XLogP of -2.85, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 24879693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).