(2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate

C28H27NO6S2 — CID 58608043

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate
SMILESO=C(OCCSSCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)ON1C(=O)CCC1=O
InChIInChI=1S/C28H27NO6S2/c30-25-16-17-26(31)29(25)35-27(32)33-18-20-36-37-21-19-34-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyPHRFTHMRSVPCSR-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.59
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate

(2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate (PubChem CID 58608043) has the molecular formula C28H27NO6S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate
PubChem CID58608043
Molecular FormulaC28H27NO6S2
Molecular Weight537.66 g/mol
Exact Mass537.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate
SMILESO=C(OCCSSCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)ON1C(=O)CCC1=O
InChIInChI=1S/C28H27NO6S2/c30-25-16-17-26(31)29(25)35-27(32)33-18-20-36-37-21-19-34-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyPHRFTHMRSVPCSR-UHFFFAOYSA-N
XLogP5.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
(2,5-dioxopyrrolidin-1-yl) 2-[2-(methanidylamino)ethyldisulfanyl]ethyl carbonate;meitnerium
CID 58371256
(2,5-dioxopyrrolidin-1-yl) 2-(5-tritiopentyldisulfanyl)ethyl carbonate
CID 58371253
(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
CID 90051305
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
CID 175094231
(2,5-dioxopyrrolidin-1-yl) pent-4-ynyl carbonate
CID 169105698
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 10632308
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyldisulfanyl]ethanol
CID 11408463
4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid
CID 142926557

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate (CID 58608043) is (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate is O=C(OCCSSCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate?
The InChIKey is PHRFTHMRSVPCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S2/c30-25-16-17-26(31)29(25)35-27(32)33-18-20-36-37-21-19-34-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15H,16-21H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate?
(2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate has a molecular weight of 537.66 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(2-trityloxyethyldisulfanyl)ethyl carbonate is sourced from PubChem (CID 58608043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).