[(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C30H40N2O7S — CID 18648481

IUPAC[(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCCOc1cc(CCC[C@]2(Cn3ccnc3)OC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc(OCCC)c1
InChIInChI=1S/C30H40N2O7S/c1-4-15-35-26-17-25(18-27(19-26)36-16-5-2)7-6-12-30(22-32-14-13-31-23-32)37-20-28(39-30)21-38-40(33,34)29-10-8-24(3)9-11-29/h8-11,13-14,17-19,23,28H,4-7,12,15-16,20-22H2,1-3H3/t28-,30+/m1/s1
InChIKeyUVDRNHWELBEDRT-DGPALRBDSA-N
MW572.72 g/mol
LogP5.31
Rot. Bonds16

About [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 18648481) has the molecular formula C30H40N2O7S and a molecular weight of 572.72 g/mol. Its IUPAC name is [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID18648481
Molecular FormulaC30H40N2O7S
Molecular Weight572.72 g/mol
Exact Mass572.26
IUPAC Name[(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCCOc1cc(CCC[C@]2(Cn3ccnc3)OC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc(OCCC)c1
InChIInChI=1S/C30H40N2O7S/c1-4-15-35-26-17-25(18-27(19-26)36-16-5-2)7-6-12-30(22-32-14-13-31-23-32)37-20-28(39-30)21-38-40(33,34)29-10-8-24(3)9-11-29/h8-11,13-14,17-19,23,28H,4-7,12,15-16,20-22H2,1-3H3/t28-,30+/m1/s1
InChIKeyUVDRNHWELBEDRT-DGPALRBDSA-N
XLogP5.31
TPSA98.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 54316457
[(2S,4S)-2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 54457962
[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 19813156
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 20507872
1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547686
1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508004
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508002
4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
CID 54082862

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 18648481) is [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is CCCOc1cc(CCC[C@]2(Cn3ccnc3)OC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc(OCCC)c1.
What is the InChIKey of [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UVDRNHWELBEDRT-DGPALRBDSA-N. The full InChI is InChI=1S/C30H40N2O7S/c1-4-15-35-26-17-25(18-27(19-26)36-16-5-2)7-6-12-30(22-32-14-13-31-23-32)37-20-28(39-30)21-38-40(33,34)29-10-8-24(3)9-11-29/h8-11,13-14,17-19,23,28H,4-7,12,15-16,20-22H2,1-3H3/t28-,30+/m1/s1.
What are the key properties of [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 572.72 g/mol, XLogP of 5.31, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[3-(3,5-dipropoxyphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18648481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).