[(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate

C52H56O18 — CID 11007560

IUPAC[(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate
SMILESCC(=O)O[C@H]1[C@H]([C@@H](COC(=O)C(C)(C)C)O[C@@H]2O[C@@H]([C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)OC(O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C52H56O18/c1-30(53)63-39-37(66-47(58)41(39)70-50(60)52(5,6)7)36(29-62-49(59)51(2,3)4)65-48-42(68-46(57)34-26-18-11-19-27-34)40(67-45(56)33-24-16-10-17-25-33)38(69-48)35(64-44(55)32-22-14-9-15-23-32)28-61-43(54)31-20-12-8-13-21-31/h8-27,35-42,47-48,58H,28-29H2,1-7H3/t35-,36-,37+,38+,39+,40+,41-,42-,47?,48-/m1/s1
InChIKeyBJEXJEGDZAANDU-FNBCQKTISA-N
MW969.00 g/mol
LogP5.83
Rot. Bonds17

About [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate

[(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate (PubChem CID 11007560) has the molecular formula C52H56O18 and a molecular weight of 969.00 g/mol. Its IUPAC name is [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate
PubChem CID11007560
Molecular FormulaC52H56O18
Molecular Weight969.00 g/mol
Exact Mass968.35
IUPAC Name[(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate
SMILESCC(=O)O[C@H]1[C@H]([C@@H](COC(=O)C(C)(C)C)O[C@@H]2O[C@@H]([C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)OC(O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C52H56O18/c1-30(53)63-39-37(66-47(58)41(39)70-50(60)52(5,6)7)36(29-62-49(59)51(2,3)4)65-48-42(68-46(57)34-26-18-11-19-27-34)40(67-45(56)33-24-16-10-17-25-33)38(69-48)35(64-44(55)32-22-14-9-15-23-32)28-61-43(54)31-20-12-8-13-21-31/h8-27,35-42,47-48,58H,28-29H2,1-7H3/t35-,36-,37+,38+,39+,40+,41-,42-,47?,48-/m1/s1
InChIKeyBJEXJEGDZAANDU-FNBCQKTISA-N
XLogP5.83
TPSA232.02 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.00
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate with MolForge

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Related Compounds

[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163141966
[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-phosphonooxyoxolan-2-yl]ethyl] benzoate
CID 10055296
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 90941981
[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate
CID 101236756
[(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
[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate
CID 11342458
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[5-acetyloxy-6-(1,2-dibenzoyloxyethyl)-2-(furan-2-yl)-1,3-dioxan-4-yl]methyl benzoate
CID 134337596
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
CID 11045184

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate?
The IUPAC name of [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate (CID 11007560) is [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate.
What is the SMILES notation for [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate?
The canonical SMILES for [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate is CC(=O)O[C@H]1[C@H]([C@@H](COC(=O)C(C)(C)C)O[C@@H]2O[C@@H]([C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)OC(O)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate?
The InChIKey is BJEXJEGDZAANDU-FNBCQKTISA-N. The full InChI is InChI=1S/C52H56O18/c1-30(53)63-39-37(66-47(58)41(39)70-50(60)52(5,6)7)36(29-62-49(59)51(2,3)4)65-48-42(68-46(57)34-26-18-11-19-27-34)40(67-45(56)33-24-16-10-17-25-33)38(69-48)35(64-44(55)32-22-14-9-15-23-32)28-61-43(54)31-20-12-8-13-21-31/h8-27,35-42,47-48,58H,28-29H2,1-7H3/t35-,36-,37+,38+,39+,40+,41-,42-,47?,48-/m1/s1.
What are the key properties of [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate?
[(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate has a molecular weight of 969.00 g/mol, XLogP of 5.83, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,3S,4R,5R)-5-[(1R)-1-[(2S,3S,4R)-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]-2-(2,2-dimethylpropanoyloxy)ethoxy]-3,4-dibenzoyloxyoxolan-2-yl]-2-benzoyloxyethyl] benzoate is sourced from PubChem (CID 11007560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).