[(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate

C39H53NO6S — CID 71503837

IUPAC[(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](OS(C)(=O)=O)[C@H]1OC(=O)N[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-23-30-36(46-47(2,42)43)37-35(40-38(41)45-37)31-44-39(32-24-17-14-18-25-32,33-26-19-15-20-27-33)34-28-21-16-22-29-34/h14-22,24-29,35-37H,3-13,23,30-31H2,1-2H3,(H,40,41)/t35-,36+,37-/m0/s1
InChIKeyUHLKPQZJLQUYSG-QOEXFKEZSA-N
MW663.92 g/mol
LogP8.91
Rot. Bonds22

About [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate

[(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate (PubChem CID 71503837) has the molecular formula C39H53NO6S and a molecular weight of 663.92 g/mol. Its IUPAC name is [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate
PubChem CID71503837
Molecular FormulaC39H53NO6S
Molecular Weight663.92 g/mol
Exact Mass663.36
IUPAC Name[(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](OS(C)(=O)=O)[C@H]1OC(=O)N[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-23-30-36(46-47(2,42)43)37-35(40-38(41)45-37)31-44-39(32-24-17-14-18-25-32,33-26-19-15-20-27-33)34-28-21-16-22-29-34/h14-22,24-29,35-37H,3-13,23,30-31H2,1-2H3,(H,40,41)/t35-,36+,37-/m0/s1
InChIKeyUHLKPQZJLQUYSG-QOEXFKEZSA-N
XLogP8.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S,4R,5S)-4,5-bis(phenylmethoxy)cyclopent-2-en-1-yl]carbamate
CID 17758489
[1-[1-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate
CID 18335054
benzyl N-[(1R,4R,5R)-4,5-bis(phenylmethoxy)cyclopent-2-en-1-yl]carbamate
CID 134866872
tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
CID 69222316
tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate
CID 10530892
(4S,5S)-5-nonyl-4-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 10767248
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001
tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate
CID 44518015
(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 56600510
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926662
benzyl N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate
CID 101939898
tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate
CID 102478311

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate (CID 71503837) is [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate is CCCCCCCCCCCCCC[C@@H](OS(C)(=O)=O)[C@H]1OC(=O)N[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate?
The InChIKey is UHLKPQZJLQUYSG-QOEXFKEZSA-N. The full InChI is InChI=1S/C39H53NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-23-30-36(46-47(2,42)43)37-35(40-38(41)45-37)31-44-39(32-24-17-14-18-25-32,33-26-19-15-20-27-33)34-28-21-16-22-29-34/h14-22,24-29,35-37H,3-13,23,30-31H2,1-2H3,(H,40,41)/t35-,36+,37-/m0/s1.
What are the key properties of [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate?
[(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate has a molecular weight of 663.92 g/mol, XLogP of 8.91, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate is sourced from PubChem (CID 71503837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).