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

C21H22O8 — CID 101112805

IUPAC[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C21H22O8/c1-26-21-16(23)18(29-20(25)14-10-6-3-7-11-14)17(15(12-22)27-21)28-19(24)13-8-4-2-5-9-13/h2-11,15-18,21-23H,12H2,1H3/t15-,16-,17-,18-,21+/m1/s1
InChIKeyHXFWHDXNFSEHEC-PLQGUWCTSA-N
MW402.40 g/mol
LogP1.16
Rot. Bonds6

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

[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (PubChem CID 101112805) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
PubChem CID101112805
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C21H22O8/c1-26-21-16(23)18(29-20(25)14-10-6-3-7-11-14)17(15(12-22)27-21)28-19(24)13-8-4-2-5-9-13/h2-11,15-18,21-23H,12H2,1H3/t15-,16-,17-,18-,21+/m1/s1
InChIKeyHXFWHDXNFSEHEC-PLQGUWCTSA-N
XLogP1.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
CID 91300658
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(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
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (CID 101112805) is [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The InChIKey is HXFWHDXNFSEHEC-PLQGUWCTSA-N. The full InChI is InChI=1S/C21H22O8/c1-26-21-16(23)18(29-20(25)14-10-6-3-7-11-14)17(15(12-22)27-21)28-19(24)13-8-4-2-5-9-13/h2-11,15-18,21-23H,12H2,1H3/t15-,16-,17-,18-,21+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate has a molecular weight of 402.40 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 101112805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).