2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde

C60H74N2O7S2 — CID 167586504

IUPAC2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde
SMILESC1CCOC1.CC(C)S(=O)(=O)C[C@H](O)[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)S(C)(=O)=O.O=C[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3S.C24H23NO.C4H10O2S.C4H8O/c1-22(2)33(31,32)21-27(30)26-19-12-20-29(26)28(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25;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;1-4(2)7(3,5)6;1-2-4-5-3-1/h3-11,13-18,22,26-27,30H,12,19-21H2,1-2H3;1-9,11-16,19,23H,10,17-18H2;4H,1-3H3;1-4H2/t26-,27+;23-;;/m11../s1
InChIKeyHWHSKNXRAQGVKU-UEOOVICYSA-N
MW999.39 g/mol
LogP10.51
Rot. Bonds14

About 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde

2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde (PubChem CID 167586504) has the molecular formula C60H74N2O7S2 and a molecular weight of 999.39 g/mol. Its IUPAC name is 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde
PubChem CID167586504
Molecular FormulaC60H74N2O7S2
Molecular Weight999.39 g/mol
Exact Mass998.49
IUPAC Name2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde
SMILESC1CCOC1.CC(C)S(=O)(=O)C[C@H](O)[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)S(C)(=O)=O.O=C[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3S.C24H23NO.C4H10O2S.C4H8O/c1-22(2)33(31,32)21-27(30)26-19-12-20-29(26)28(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25;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;1-4(2)7(3,5)6;1-2-4-5-3-1/h3-11,13-18,22,26-27,30H,12,19-21H2,1-2H3;1-9,11-16,19,23H,10,17-18H2;4H,1-3H3;1-4H2/t26-,27+;23-;;/m11../s1
InChIKeyHWHSKNXRAQGVKU-UEOOVICYSA-N
XLogP10.51
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.39
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;oxolane;(2S)-1-tritylpyrrolidine-2-carbaldehyde
CID 167620756
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
(1S)-2-trimethylsilyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol
CID 176747566
2-diphenylphosphoryl-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol
CID 165163748
(4-methoxyphenyl)-[(2S)-1-tritylpyrrolidin-2-yl]methanol
CID 177412112
(1S)-1-cyclopentyl-2-nitroethanol;ethyl acetate;(1R)-2-nitro-1-[(2S)-1-tritylpyrrolidin-2-yl]ethanol;hydrochloride
CID 167646951
1-(1-tritylaziridin-2-yl)propan-1-ol
CID 163775047
N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid
CID 131885421
(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
CID 141308119
1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol
CID 80691435
2-[(2S)-1-tritylazetidin-2-yl]acetaldehyde
CID 137368509
3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one
CID 110026114

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
The IUPAC name of 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde (CID 167586504) is 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde is C1CCOC1.CC(C)S(=O)(=O)C[C@H](O)[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)S(C)(=O)=O.O=C[C@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
The InChIKey is HWHSKNXRAQGVKU-UEOOVICYSA-N. The full InChI is InChI=1S/C28H33NO3S.C24H23NO.C4H10O2S.C4H8O/c1-22(2)33(31,32)21-27(30)26-19-12-20-29(26)28(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25;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;1-4(2)7(3,5)6;1-2-4-5-3-1/h3-11,13-18,22,26-27,30H,12,19-21H2,1-2H3;1-9,11-16,19,23H,10,17-18H2;4H,1-3H3;1-4H2/t26-,27+;23-;;/m11../s1.
What are the key properties of 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde?
2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde has a molecular weight of 999.39 g/mol, XLogP of 10.51, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpropane;oxolane;(1R)-2-propan-2-ylsulfonyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol;(2R)-1-tritylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 167586504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).