methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate

C45H50O13Si — CID 14077585

IUPACmethyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C45H50O13Si/c1-44(2,3)59(6,7)58-34-28-45(52-5,43(50)51-4)57-38(36(34)55-41(48)32-24-16-10-17-25-32)37(56-42(49)33-26-18-11-19-27-33)35(54-40(47)31-22-14-9-15-23-31)29-53-39(46)30-20-12-8-13-21-30/h8-27,34-38H,28-29H2,1-7H3/t34-,35+,36-,37+,38+,45-/m0/s1
InChIKeyOKPIRQOCPGRDGG-VLRYXGHWSA-N
MW826.97 g/mol
LogP7.22
Rot. Bonds15

About methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate (PubChem CID 14077585) has the molecular formula C45H50O13Si and a molecular weight of 826.97 g/mol. Its IUPAC name is methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
PubChem CID14077585
Molecular FormulaC45H50O13Si
Molecular Weight826.97 g/mol
Exact Mass826.30
IUPAC Namemethyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C45H50O13Si/c1-44(2,3)59(6,7)58-34-28-45(52-5,43(50)51-4)57-38(36(34)55-41(48)32-24-16-10-17-25-32)37(56-42(49)33-26-18-11-19-27-33)35(54-40(47)31-22-14-9-15-23-31)29-53-39(46)30-20-12-8-13-21-30/h8-27,34-38H,28-29H2,1-7H3/t34-,35+,36-,37+,38+,45-/m0/s1
InChIKeyOKPIRQOCPGRDGG-VLRYXGHWSA-N
XLogP7.22
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate (CID 14077585) is methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1.
What is the InChIKey of methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The InChIKey is OKPIRQOCPGRDGG-VLRYXGHWSA-N. The full InChI is InChI=1S/C45H50O13Si/c1-44(2,3)59(6,7)58-34-28-45(52-5,43(50)51-4)57-38(36(34)55-41(48)32-24-16-10-17-25-32)37(56-42(49)33-26-18-11-19-27-33)35(54-40(47)31-22-14-9-15-23-31)29-53-39(46)30-20-12-8-13-21-30/h8-27,34-38H,28-29H2,1-7H3/t34-,35+,36-,37+,38+,45-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate has a molecular weight of 826.97 g/mol, XLogP of 7.22, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 14077585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).