[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate

C22H24O7 — CID 91377621

IUPAC[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate
SMILESCOCC1OC(C)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O
InChIInChI=1S/C22H24O7/c1-14-19(28-21(24)15-9-5-3-6-10-15)20(18(23)17(27-14)13-26-2)29-22(25)16-11-7-4-8-12-16/h3-12,14,17-20,23H,13H2,1-2H3
InChIKeyKUJAEHNCORYEEZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.23
Rot. Bonds6

About [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate

[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate (PubChem CID 91377621) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate
PubChem CID91377621
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate
SMILESCOCC1OC(C)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O
InChIInChI=1S/C22H24O7/c1-14-19(28-21(24)15-9-5-3-6-10-15)20(18(23)17(27-14)13-26-2)29-22(25)16-11-7-4-8-12-16/h3-12,14,17-20,23H,13H2,1-2H3
InChIKeyKUJAEHNCORYEEZ-UHFFFAOYSA-N
XLogP2.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-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

(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate?
The IUPAC name of [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate (CID 91377621) is [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate is COCC1OC(C)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O.
What is the InChIKey of [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate?
The InChIKey is KUJAEHNCORYEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-14-19(28-21(24)15-9-5-3-6-10-15)20(18(23)17(27-14)13-26-2)29-22(25)16-11-7-4-8-12-16/h3-12,14,17-20,23H,13H2,1-2H3.
What are the key properties of [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate?
[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate has a molecular weight of 400.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 91377621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).