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

C22H24O8 — CID 122425622

IUPAC[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
SMILESCO[C@@H]1OC(CO)[C@@H](OC)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O8/c1-26-17-16(13-23)28-22(27-2)19(30-21(25)15-11-7-4-8-12-15)18(17)29-20(24)14-9-5-3-6-10-14/h3-12,16-19,22-23H,13H2,1-2H3/t16?,17-,18+,19?,22-/m1/s1
InChIKeyDUWDYLIVYNDGRY-IKOGLXSISA-N
MW416.43 g/mol
LogP1.82
Rot. Bonds7

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

[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate (PubChem CID 122425622) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
PubChem CID122425622
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
SMILESCO[C@@H]1OC(CO)[C@@H](OC)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O8/c1-26-17-16(13-23)28-22(27-2)19(30-21(25)15-11-7-4-8-12-15)18(17)29-20(24)14-9-5-3-6-10-14/h3-12,16-19,22-23H,13H2,1-2H3/t16?,17-,18+,19?,22-/m1/s1
InChIKeyDUWDYLIVYNDGRY-IKOGLXSISA-N
XLogP1.82
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-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

Related Compounds

[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(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,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
CID 6613806
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate?
The IUPAC name of [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate (CID 122425622) is [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate.
What is the SMILES notation for [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate?
The canonical SMILES for [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate is CO[C@@H]1OC(CO)[C@@H](OC)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate?
The InChIKey is DUWDYLIVYNDGRY-IKOGLXSISA-N. The full InChI is InChI=1S/C22H24O8/c1-26-17-16(13-23)28-22(27-2)19(30-21(25)15-11-7-4-8-12-15)18(17)29-20(24)14-9-5-3-6-10-14/h3-12,16-19,22-23H,13H2,1-2H3/t16?,17-,18+,19?,22-/m1/s1.
What are the key properties of [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate?
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate has a molecular weight of 416.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate is sourced from PubChem (CID 122425622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).