[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate

C80H64O24 — CID 177430748

IUPAC[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H]1O[C@@H](OC[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C80H64O24/c81-69(49-28-10-1-11-29-49)91-46-58(94-71(83)51-32-14-3-15-33-51)62-65(100-74(86)54-38-20-6-21-39-54)68(103-77(89)57-44-26-9-27-45-57)79(104-62)93-48-60(61-64(99-73(85)53-36-18-5-19-37-53)66(78(90)98-61)101-75(87)55-40-22-7-23-41-55)96-80-67(102-76(88)56-42-24-8-25-43-56)63(97-72(84)52-34-16-4-17-35-52)59(95-80)47-92-70(82)50-30-12-2-13-31-50/h1-45,58-68,79-80H,46-48H2/t58-,59-,60-,61+,62+,63-,64+,65+,66-,67+,68-,79-,80+/m1/s1
InChIKeyZTSMEGKMIKJZRW-PKJFZMTLSA-N
MW1409.37 g/mol
LogP10.06
Rot. Bonds27

About [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate (PubChem CID 177430748) has the molecular formula C80H64O24 and a molecular weight of 1409.37 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate
PubChem CID177430748
Molecular FormulaC80H64O24
Molecular Weight1409.37 g/mol
Exact Mass1408.38
IUPAC Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H]1O[C@@H](OC[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C80H64O24/c81-69(49-28-10-1-11-29-49)91-46-58(94-71(83)51-32-14-3-15-33-51)62-65(100-74(86)54-38-20-6-21-39-54)68(103-77(89)57-44-26-9-27-45-57)79(104-62)93-48-60(61-64(99-73(85)53-36-18-5-19-37-53)66(78(90)98-61)101-75(87)55-40-22-7-23-41-55)96-80-67(102-76(88)56-42-24-8-25-43-56)63(97-72(84)52-34-16-4-17-35-52)59(95-80)47-92-70(82)50-30-12-2-13-31-50/h1-45,58-68,79-80H,46-48H2/t58-,59-,60-,61+,62+,63-,64+,65+,66-,67+,68-,79-,80+/m1/s1
InChIKeyZTSMEGKMIKJZRW-PKJFZMTLSA-N
XLogP10.06
TPSA299.92 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.37
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-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

[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-phosphonooxyoxolan-2-yl]ethyl] benzoate
CID 10055296
[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 70899562
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 102533707
[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163141966
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate
CID 101236756

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate (CID 177430748) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate is O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H]1O[C@@H](OC[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate?
The InChIKey is ZTSMEGKMIKJZRW-PKJFZMTLSA-N. The full InChI is InChI=1S/C80H64O24/c81-69(49-28-10-1-11-29-49)91-46-58(94-71(83)51-32-14-3-15-33-51)62-65(100-74(86)54-38-20-6-21-39-54)68(103-77(89)57-44-26-9-27-45-57)79(104-62)93-48-60(61-64(99-73(85)53-36-18-5-19-37-53)66(78(90)98-61)101-75(87)55-40-22-7-23-41-55)96-80-67(102-76(88)56-42-24-8-25-43-56)63(97-72(84)52-34-16-4-17-35-52)59(95-80)47-92-70(82)50-30-12-2-13-31-50/h1-45,58-68,79-80H,46-48H2/t58-,59-,60-,61+,62+,63-,64+,65+,66-,67+,68-,79-,80+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate has a molecular weight of 1409.37 g/mol, XLogP of 10.06, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-2-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-1-[(2S,3S,4R)-3,4-dibenzoyloxy-5-oxooxolan-2-yl]ethoxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 177430748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).