[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate

C58H50O15 — CID 10510184

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate
SMILESCOc1cc(C(=O)C(CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)Oc2ccccc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C58H50O15/c1-64-44-30-18-19-31-46(44)69-48(50(59)43-32-33-45(47(34-43)65-2)66-35-38-20-8-3-9-21-38)36-68-58-53(73-57(63)42-28-16-7-17-29-42)52(72-56(62)41-26-14-6-15-27-41)51(71-55(61)40-24-12-5-13-25-40)49(70-58)37-67-54(60)39-22-10-4-11-23-39/h3-34,48-49,51-53,58H,35-37H2,1-2H3/t48?,49-,51-,52+,53-,58-/m1/s1
InChIKeyZPIUXCDNKYCHJB-GGWQOYFSSA-N
MW987.02 g/mol
LogP9.19
Rot. Bonds21

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate (PubChem CID 10510184) has the molecular formula C58H50O15 and a molecular weight of 987.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate
PubChem CID10510184
Molecular FormulaC58H50O15
Molecular Weight987.02 g/mol
Exact Mass986.31
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate
SMILESCOc1cc(C(=O)C(CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)Oc2ccccc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C58H50O15/c1-64-44-30-18-19-31-46(44)69-48(50(59)43-32-33-45(47(34-43)65-2)66-35-38-20-8-3-9-21-38)36-68-58-53(73-57(63)42-28-16-7-17-29-42)52(72-56(62)41-26-14-6-15-27-41)51(71-55(61)40-24-12-5-13-25-40)49(70-58)37-67-54(60)39-22-10-4-11-23-39/h3-34,48-49,51-53,58H,35-37H2,1-2H3/t48?,49-,51-,52+,53-,58-/m1/s1
InChIKeyZPIUXCDNKYCHJB-GGWQOYFSSA-N
XLogP9.19
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.02
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate (CID 10510184) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate is COc1cc(C(=O)C(CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)Oc2ccccc2OC)ccc1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate?
The InChIKey is ZPIUXCDNKYCHJB-GGWQOYFSSA-N. The full InChI is InChI=1S/C58H50O15/c1-64-44-30-18-19-31-46(44)69-48(50(59)43-32-33-45(47(34-43)65-2)66-35-38-20-8-3-9-21-38)36-68-58-53(73-57(63)42-28-16-7-17-29-42)52(72-56(62)41-26-14-6-15-27-41)51(71-55(61)40-24-12-5-13-25-40)49(70-58)37-67-54(60)39-22-10-4-11-23-39/h3-34,48-49,51-53,58H,35-37H2,1-2H3/t48?,49-,51-,52+,53-,58-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate has a molecular weight of 987.02 g/mol, XLogP of 9.19, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-oxopropoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10510184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).