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

C20H20O8 — CID 150845451

IUPAC[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1O)c1ccccc1
InChIInChI=1S/C20H20O8/c21-11-14-16(27-18(23)12-7-3-1-4-8-12)15(22)17(20(25)26-14)28-19(24)13-9-5-2-6-10-13/h1-10,14-17,20-22,25H,11H2/t14-,15+,16-,17-,20-/m1/s1
InChIKeyKOWYBQMKTQHVRO-QRXRQMIZSA-N
MW388.37 g/mol
LogP0.51
Rot. Bonds5

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

[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 150845451) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID150845451
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1O)c1ccccc1
InChIInChI=1S/C20H20O8/c21-11-14-16(27-18(23)12-7-3-1-4-8-12)15(22)17(20(25)26-14)28-19(24)13-9-5-2-6-10-13/h1-10,14-17,20-22,25H,11H2/t14-,15+,16-,17-,20-/m1/s1
InChIKeyKOWYBQMKTQHVRO-QRXRQMIZSA-N
XLogP0.51
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
CID 11091559
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366
[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 175187901
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 150845451) is [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is O=C(O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is KOWYBQMKTQHVRO-QRXRQMIZSA-N. The full InChI is InChI=1S/C20H20O8/c21-11-14-16(27-18(23)12-7-3-1-4-8-12)15(22)17(20(25)26-14)28-19(24)13-9-5-2-6-10-13/h1-10,14-17,20-22,25H,11H2/t14-,15+,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 388.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 150845451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).