bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol

C40H41NO5 — CID 16754944

IUPACbis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol
SMILESCOC(OC)c1ccc(C(O)(c2ccc(C(OC)OC)cc2)[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H41NO5/c1-43-37(44-2)29-20-24-34(25-21-29)40(42,35-26-22-30(23-27-35)38(45-3)46-4)36-28-41(36)39(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-27,36-38,42H,28H2,1-4H3/t36-,41?/m0/s1
InChIKeyLHDIFTANLZEKGM-ZKDJKKMOSA-N
MW615.77 g/mol
LogP7.18
Rot. Bonds13

About bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol

bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol (PubChem CID 16754944) has the molecular formula C40H41NO5 and a molecular weight of 615.77 g/mol. Its IUPAC name is bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol.

Molecular Properties

Compound Namebis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol
PubChem CID16754944
Molecular FormulaC40H41NO5
Molecular Weight615.77 g/mol
Exact Mass615.30
IUPAC Namebis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol
SMILESCOC(OC)c1ccc(C(O)(c2ccc(C(OC)OC)cc2)[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H41NO5/c1-43-37(44-2)29-20-24-34(25-21-29)40(42,35-26-22-30(23-27-35)38(45-3)46-4)36-28-41(36)39(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-27,36-38,42H,28H2,1-4H3/t36-,41?/m0/s1
InChIKeyLHDIFTANLZEKGM-ZKDJKKMOSA-N
XLogP7.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 57.18
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(1-tritylaziridin-2-yl)propan-2-ol
CID 134197925
2-[methoxy(diphenyl)methyl]-1-tritylaziridine
CID 5249582
[(2S)-1-methylaziridin-2-yl]-diphenylmethanol
CID 101268186
1-tert-butyl-4-(dimethoxymethyl)benzene
CID 11085047
1-(1-tritylaziridin-2-yl)propan-1-ol
CID 163775047
diphenyl-[(2S)-1-[(1R)-1-phenylethyl]azetidin-2-yl]methanol
CID 124604999
(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
CID 141308119
(4-methoxyphenyl)-[(2S)-1-tritylpyrrolidin-2-yl]methanol
CID 177412112
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441
methyl 1-tritylazetidine-2-carboxylate
CID 22328406
[(2S)-1-dimethoxyphosphorylpyrrolidin-2-yl]-diphenylmethanol
CID 10642322
tert-butyl 5-[hydroxy(diphenyl)methyl]-3-propan-2-ylimidazolidine-1-carboxylate
CID 5231720

Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol?
The IUPAC name of bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol (CID 16754944) is bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol.
What is the SMILES notation for bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol?
The canonical SMILES for bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol is COC(OC)c1ccc(C(O)(c2ccc(C(OC)OC)cc2)[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol?
The InChIKey is LHDIFTANLZEKGM-ZKDJKKMOSA-N. The full InChI is InChI=1S/C40H41NO5/c1-43-37(44-2)29-20-24-34(25-21-29)40(42,35-26-22-30(23-27-35)38(45-3)46-4)36-28-41(36)39(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-27,36-38,42H,28H2,1-4H3/t36-,41?/m0/s1.
What are the key properties of bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol?
bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol has a molecular weight of 615.77 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethoxymethyl)phenyl]-[(2S)-1-tritylaziridin-2-yl]methanol is sourced from PubChem (CID 16754944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).