5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

C33H35NO6S — CID 22407322

IUPAC5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CC(O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35NO6S/c1-25-19-21-30(22-20-25)41(36,37)34-24-29(35)23-31(34)33(38-2,39-3)40-32(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29,31,35H,23-24H2,1-3H3
InChIKeySVAGTVPAZDMCJM-UHFFFAOYSA-N
MW573.71 g/mol
LogP5.07
Rot. Bonds10

About 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 22407322) has the molecular formula C33H35NO6S and a molecular weight of 573.71 g/mol. Its IUPAC name is 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID22407322
Molecular FormulaC33H35NO6S
Molecular Weight573.71 g/mol
Exact Mass573.22
IUPAC Name5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CC(O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35NO6S/c1-25-19-21-30(22-20-25)41(36,37)34-24-29(35)23-31(34)33(38-2,39-3)40-32(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29,31,35H,23-24H2,1-3H3
InChIKeySVAGTVPAZDMCJM-UHFFFAOYSA-N
XLogP5.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (CID 22407322) is 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is COC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CC(O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is SVAGTVPAZDMCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6S/c1-25-19-21-30(22-20-25)41(36,37)34-24-29(35)23-31(34)33(38-2,39-3)40-32(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29,31,35H,23-24H2,1-3H3.
What are the key properties of 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 573.71 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 22407322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).