lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde

C65H81LiN2O3S5 — CID 167683545

IUPAClithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde
SMILESC1CCOC1.C1CSCSC1.O=C[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.O[C@@H](CSC1SCCCS1)C1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C29H33NOS3.C24H23NO.C4H8O.C4H8S2.C4H9.Li/c31-27(22-34-28-32-20-11-21-33-28)26-18-10-19-30(26)29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;26-19-23-17-10-18-25(23)24(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-2-4-5-3-1;1-2-5-4-6-3-1;1-3-4-2;/h1-9,12-17,26-28,31H,10-11,18-22H2;1-9,11-16,19,23H,10,17-18H2;1-4H2;1-4H2;1,3-4H2,2H3;/q;;;;-1;+1/t26?,27-;23-;;;;/m01..../s1
InChIKeyGEDRYHQLPAEONF-QZZJQMEOSA-N
MW1105.65 g/mol
LogP12.57
Rot. Bonds14

About lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde

lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde (PubChem CID 167683545) has the molecular formula C65H81LiN2O3S5 and a molecular weight of 1105.65 g/mol. Its IUPAC name is lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Namelithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde
PubChem CID167683545
Molecular FormulaC65H81LiN2O3S5
Molecular Weight1105.65 g/mol
Exact Mass1104.50
IUPAC Namelithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde
SMILESC1CCOC1.C1CSCSC1.O=C[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.O[C@@H](CSC1SCCCS1)C1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C29H33NOS3.C24H23NO.C4H8O.C4H8S2.C4H9.Li/c31-27(22-34-28-32-20-11-21-33-28)26-18-10-19-30(26)29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;26-19-23-17-10-18-25(23)24(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-2-4-5-3-1;1-2-5-4-6-3-1;1-3-4-2;/h1-9,12-17,26-28,31H,10-11,18-22H2;1-9,11-16,19,23H,10,17-18H2;1-4H2;1-4H2;1,3-4H2,2H3;/q;;;;-1;+1/t26?,27-;23-;;;;/m01..../s1
InChIKeyGEDRYHQLPAEONF-QZZJQMEOSA-N
XLogP12.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.65
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde with MolForge

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Related Compounds

2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde
CID 167586504
(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde
CID 167620756
(1S)-2-trimethylsilyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol
CID 176747566
2-diphenylphosphoryl-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol
CID 165163748
1-(1-tritylaziridin-2-yl)propan-1-ol
CID 163775047
(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride
CID 167646951
N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid
CID 131885421
(4-methoxyphenyl)-[(2S)-1-tritylpyrrolidin-2-yl]methanol
CID 177412112
3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile
CID 155141576
3-methyl-1-(oxan-4-yl)-3-phenylbutan-2-ol
CID 63084011
2-[(2S)-1-tritylazetidin-2-yl]acetaldehyde
CID 137368509
(S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol
CID 122423253

Frequently Asked Questions

What is the IUPAC name of lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
The IUPAC name of lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde (CID 167683545) is lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
The canonical SMILES for lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde is C1CCOC1.C1CSCSC1.O=C[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.O[C@@H](CSC1SCCCS1)C1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
The InChIKey is GEDRYHQLPAEONF-QZZJQMEOSA-N. The full InChI is InChI=1S/C29H33NOS3.C24H23NO.C4H8O.C4H8S2.C4H9.Li/c31-27(22-34-28-32-20-11-21-33-28)26-18-10-19-30(26)29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;26-19-23-17-10-18-25(23)24(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-2-4-5-3-1;1-2-5-4-6-3-1;1-3-4-2;/h1-9,12-17,26-28,31H,10-11,18-22H2;1-9,11-16,19,23H,10,17-18H2;1-4H2;1-4H2;1,3-4H2,2H3;/q;;;;-1;+1/t26?,27-;23-;;;;/m01..../s1.
What are the key properties of lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde has a molecular weight of 1105.65 g/mol, XLogP of 12.57, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;1,3-dithiane;(1R)-2-(1,3-dithian-2-ylsulfanyl)-1-(1-tritylpyrrolidin-2-yl)ethanol;oxolane;(2R)-1-tritylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 167683545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).