[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate

C61H66O13 — CID 15954087

IUPAC[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate
SMILESCCCCCCCCO[C@@H]1O[C@H]([C@@H](COCc2ccccc2)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C61H66O13/c1-2-3-4-5-6-25-38-66-60-55(68-41-46-30-17-9-18-31-46)54(67-40-45-28-15-8-16-29-45)52(74-60)50(42-65-39-44-26-13-7-14-27-44)70-61-56(73-59(64)49-36-23-12-24-37-49)53(72-58(63)48-34-21-11-22-35-48)51(71-61)43-69-57(62)47-32-19-10-20-33-47/h7-24,26-37,50-56,60-61H,2-6,25,38-43H2,1H3/t50-,51-,52-,53-,54+,55-,56+,60-,61+/m1/s1
InChIKeyQJJMHMKFXWPBCI-IJKXOVBTSA-N
MW1007.19 g/mol
LogP10.89
Rot. Bonds28

About [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate (PubChem CID 15954087) has the molecular formula C61H66O13 and a molecular weight of 1007.19 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate
PubChem CID15954087
Molecular FormulaC61H66O13
Molecular Weight1007.19 g/mol
Exact Mass1006.45
IUPAC Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate
SMILESCCCCCCCCO[C@@H]1O[C@H]([C@@H](COCc2ccccc2)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C61H66O13/c1-2-3-4-5-6-25-38-66-60-55(68-41-46-30-17-9-18-31-46)54(67-40-45-28-15-8-16-29-45)52(74-60)50(42-65-39-44-26-13-7-14-27-44)70-61-56(73-59(64)49-36-23-12-24-37-49)53(72-58(63)48-34-21-11-22-35-48)51(71-61)43-69-57(62)47-32-19-10-20-33-47/h7-24,26-37,50-56,60-61H,2-6,25,38-43H2,1H3/t50-,51-,52-,53-,54+,55-,56+,60-,61+/m1/s1
InChIKeyQJJMHMKFXWPBCI-IJKXOVBTSA-N
XLogP10.89
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.19
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate (CID 15954087) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate is CCCCCCCCO[C@@H]1O[C@H]([C@@H](COCc2ccccc2)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate?
The InChIKey is QJJMHMKFXWPBCI-IJKXOVBTSA-N. The full InChI is InChI=1S/C61H66O13/c1-2-3-4-5-6-25-38-66-60-55(68-41-46-30-17-9-18-31-46)54(67-40-45-28-15-8-16-29-45)52(74-60)50(42-65-39-44-26-13-7-14-27-44)70-61-56(73-59(64)49-36-23-12-24-37-49)53(72-58(63)48-34-21-11-22-35-48)51(71-61)43-69-57(62)47-32-19-10-20-33-47/h7-24,26-37,50-56,60-61H,2-6,25,38-43H2,1H3/t50-,51-,52-,53-,54+,55-,56+,60-,61+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate has a molecular weight of 1007.19 g/mol, XLogP of 10.89, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1-[(2R,3S,4R,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15954087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).