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

C34H41NO14 — CID 89473150

IUPACmethyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCN(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/C34H41NO14/c1-22(36)43-21-29(47-24(3)38)31-30(48-25(4)39)28(46-23(2)37)18-34(49-31,32(40)42-5)45-17-16-35(19-26-12-8-6-9-13-26)33(41)44-20-27-14-10-7-11-15-27/h6-15,28-31H,16-21H2,1-5H3/t28-,29-,30-,31?,34-/m1/s1
InChIKeyULADRVLICTZROR-BUZWTSNTSA-N
MW687.70 g/mol
LogP2.86
Rot. Bonds15

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

methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (PubChem CID 89473150) has the molecular formula C34H41NO14 and a molecular weight of 687.70 g/mol. Its IUPAC name is methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
PubChem CID89473150
Molecular FormulaC34H41NO14
Molecular Weight687.70 g/mol
Exact Mass687.25
IUPAC Namemethyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCN(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/C34H41NO14/c1-22(36)43-21-29(47-24(3)38)31-30(48-25(4)39)28(46-23(2)37)18-34(49-31,32(40)42-5)45-17-16-35(19-26-12-8-6-9-13-26)33(41)44-20-27-14-10-7-11-15-27/h6-15,28-31H,16-21H2,1-5H3/t28-,29-,30-,31?,34-/m1/s1
InChIKeyULADRVLICTZROR-BUZWTSNTSA-N
XLogP2.86
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (CID 89473150) is methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCCN(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-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The InChIKey is ULADRVLICTZROR-BUZWTSNTSA-N. The full InChI is InChI=1S/C34H41NO14/c1-22(36)43-21-29(47-24(3)38)31-30(48-25(4)39)28(46-23(2)37)18-34(49-31,32(40)42-5)45-17-16-35(19-26-12-8-6-9-13-26)33(41)44-20-27-14-10-7-11-15-27/h6-15,28-31H,16-21H2,1-5H3/t28-,29-,30-,31?,34-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate has a molecular weight of 687.70 g/mol, XLogP of 2.86, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is sourced from PubChem (CID 89473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).