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

C19H26O12 — CID 162835225

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1
InChIKeyFVKIBVYKSWGGPY-JEFSMQFLSA-N
MW446.41 g/mol
LogP-3.84
Rot. Bonds5

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate (PubChem CID 162835225) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
PubChem CID162835225
Molecular FormulaC19H26O12
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1
InChIKeyFVKIBVYKSWGGPY-JEFSMQFLSA-N
XLogP-3.84
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.41
LogP ≤ 5-3.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate (CID 162835225) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate is O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate?
The InChIKey is FVKIBVYKSWGGPY-JEFSMQFLSA-N. The full InChI is InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate has a molecular weight of 446.41 g/mol, XLogP of -3.84, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate is sourced from PubChem (CID 162835225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).