[(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate

C32H34O10 — CID 174321348

IUPAC[(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESCC(O)CCC(=O)OC1C(OCc2ccccc2)[C@H](O)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H34O10/c1-21(33)17-18-26(34)41-28-27(42-31(36)24-15-9-4-10-16-24)25(20-39-30(35)23-13-7-3-8-14-23)40-32(37)29(28)38-19-22-11-5-2-6-12-22/h2-16,21,25,27-29,32-33,37H,17-20H2,1H3/t21?,25?,27-,28?,29?,32+/m0/s1
InChIKeyVWHQWGLZCBZOSP-KSMFNXJNSA-N
MW578.61 g/mol
LogP3.44
Rot. Bonds12

About [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate

[(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate (PubChem CID 174321348) has the molecular formula C32H34O10 and a molecular weight of 578.61 g/mol. Its IUPAC name is [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate
PubChem CID174321348
Molecular FormulaC32H34O10
Molecular Weight578.61 g/mol
Exact Mass578.22
IUPAC Name[(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESCC(O)CCC(=O)OC1C(OCc2ccccc2)[C@H](O)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H34O10/c1-21(33)17-18-26(34)41-28-27(42-31(36)24-15-9-4-10-16-24)25(20-39-30(35)23-13-7-3-8-14-23)40-32(37)29(28)38-19-22-11-5-2-6-12-22/h2-16,21,25,27-29,32-33,37H,17-20H2,1H3/t21?,25?,27-,28?,29?,32+/m0/s1
InChIKeyVWHQWGLZCBZOSP-KSMFNXJNSA-N
XLogP3.44
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl 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

[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3R,4R)-4-fluoro-5-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 129152365
[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 11423024
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate (CID 174321348) is [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate is CC(O)CCC(=O)OC1C(OCc2ccccc2)[C@H](O)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate?
The InChIKey is VWHQWGLZCBZOSP-KSMFNXJNSA-N. The full InChI is InChI=1S/C32H34O10/c1-21(33)17-18-26(34)41-28-27(42-31(36)24-15-9-4-10-16-24)25(20-39-30(35)23-13-7-3-8-14-23)40-32(37)29(28)38-19-22-11-5-2-6-12-22/h2-16,21,25,27-29,32-33,37H,17-20H2,1H3/t21?,25?,27-,28?,29?,32+/m0/s1.
What are the key properties of [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate?
[(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate has a molecular weight of 578.61 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-benzoyloxy-6-hydroxy-4-(4-hydroxypentanoyloxy)-5-phenylmethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 174321348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).