methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

C36H45NO15 — CID 89473158

IUPACmethyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCOCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C36H45NO15/c1-24(38)46-23-31(50-26(3)40)33-32(51-27(4)41)30(49-25(2)39)20-36(52-33,34(42)44-5)48-19-18-45-17-16-37(21-28-12-8-6-9-13-28)35(43)47-22-29-14-10-7-11-15-29/h6-15,30-33H,16-23H2,1-5H3/t30-,31-,32-,33?,36-/m1/s1
InChIKeyFRCBNIHXQPPCOZ-XTGXVHNCSA-N
MW731.75 g/mol
LogP2.88
Rot. Bonds18

About methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (PubChem CID 89473158) has the molecular formula C36H45NO15 and a molecular weight of 731.75 g/mol. Its IUPAC name is methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
PubChem CID89473158
Molecular FormulaC36H45NO15
Molecular Weight731.75 g/mol
Exact Mass731.28
IUPAC Namemethyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCOCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C36H45NO15/c1-24(38)46-23-31(50-26(3)40)33-32(51-27(4)41)30(49-25(2)39)20-36(52-33,34(42)44-5)48-19-18-45-17-16-37(21-28-12-8-6-9-13-28)35(43)47-22-29-14-10-7-11-15-29/h6-15,30-33H,16-23H2,1-5H3/t30-,31-,32-,33?,36-/m1/s1
InChIKeyFRCBNIHXQPPCOZ-XTGXVHNCSA-N
XLogP2.88
TPSA188.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.75
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (CID 89473158) is methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCCOCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The InChIKey is FRCBNIHXQPPCOZ-XTGXVHNCSA-N. The full InChI is InChI=1S/C36H45NO15/c1-24(38)46-23-31(50-26(3)40)33-32(51-27(4)41)30(49-25(2)39)20-36(52-33,34(42)44-5)48-19-18-45-17-16-37(21-28-12-8-6-9-13-28)35(43)47-22-29-14-10-7-11-15-29/h6-15,30-33H,16-23H2,1-5H3/t30-,31-,32-,33?,36-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate has a molecular weight of 731.75 g/mol, XLogP of 2.88, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is sourced from PubChem (CID 89473158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).