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

C19H26O11 — CID 163106601

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

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

[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 163106601) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID163106601
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H26O11/c20-6-10-13(21)16(24)17(25)19(29-10)30-12-8-27-11(14(22)15(12)23)7-28-18(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
InChIKeyXPLUCTLVBMERBE-XKIGIZOESA-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,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 163106601) is [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1OC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is XPLUCTLVBMERBE-XKIGIZOESA-N. The full InChI is InChI=1S/C19H26O11/c20-6-10-13(21)16(24)17(25)19(29-10)30-12-8-27-11(14(22)15(12)23)7-28-18(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,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 163106601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).