[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate

C22H24O8 — CID 14352577

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OC1OC(CO)C(O)C(O)C1O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H24O8/c1-12(21(28)30-22-20(27)19(26)18(25)16(11-23)29-22)14-8-5-9-15(10-14)17(24)13-6-3-2-4-7-13/h2-10,12,16,18-20,22-23,25-27H,11H2,1H3
InChIKeyDWRHBEOTOFQYBP-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.36
Rot. Bonds6

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate (PubChem CID 14352577) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate
PubChem CID14352577
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OC1OC(CO)C(O)C(O)C1O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H24O8/c1-12(21(28)30-22-20(27)19(26)18(25)16(11-23)29-22)14-8-5-9-15(10-14)17(24)13-6-3-2-4-7-13/h2-10,12,16,18-20,22-23,25-27H,11H2,1H3
InChIKeyDWRHBEOTOFQYBP-UHFFFAOYSA-N
XLogP0.36
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate 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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
benzyl (2R,3S,4S,5S,6S)-6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 95710409
benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 46782028
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate (CID 14352577) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate is CC(C(=O)OC1OC(CO)C(O)C(O)C1O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate?
The InChIKey is DWRHBEOTOFQYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-12(21(28)30-22-20(27)19(26)18(25)16(11-23)29-22)14-8-5-9-15(10-14)17(24)13-6-3-2-4-7-13/h2-10,12,16,18-20,22-23,25-27H,11H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate has a molecular weight of 416.43 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 14352577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).