methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate

C28H25NO6S — CID 102187974

IUPACmethyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H25NO6S/c1-33-27(30)29-22-17-18-23(29)28(26(22)36(31,32)21-15-9-4-10-16-21)34-24(19-11-5-2-6-12-19)25(35-28)20-13-7-3-8-14-20/h2-18,22-26H,1H3/t22-,23+,24+,25+,26+/m0/s1
InChIKeyVNOKNFWPHRBSSV-UDEADWOUSA-N
MW503.58 g/mol
LogP4.44
Rot. Bonds4

About methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate

methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate (PubChem CID 102187974) has the molecular formula C28H25NO6S and a molecular weight of 503.58 g/mol. Its IUPAC name is methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
PubChem CID102187974
Molecular FormulaC28H25NO6S
Molecular Weight503.58 g/mol
Exact Mass503.14
IUPAC Namemethyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H25NO6S/c1-33-27(30)29-22-17-18-23(29)28(26(22)36(31,32)21-15-9-4-10-16-21)34-24(19-11-5-2-6-12-19)25(35-28)20-13-7-3-8-14-20/h2-18,22-26H,1H3/t22-,23+,24+,25+,26+/m0/s1
InChIKeyVNOKNFWPHRBSSV-UDEADWOUSA-N
XLogP4.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate with MolForge

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Related Compounds

cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10683663
methyl (2R,4R)-2-(benzenesulfonyl)-4-hydroxy-4-methoxypyrrolidine-1-carboxylate
CID 142640877
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
(2S,5S)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 134986313
(2R,5R)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 10728741
methyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11019915
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
CID 135001050
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
(4S,5S)-2-methoxy-2-methyl-4,5-diphenyl-1,3-dioxolane
CID 14972315
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The IUPAC name of methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate (CID 102187974) is methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate.
What is the SMILES notation for methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The canonical SMILES for methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate is COC(=O)N1[C@H]2C=C[C@@H]1C1(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The InChIKey is VNOKNFWPHRBSSV-UDEADWOUSA-N. The full InChI is InChI=1S/C28H25NO6S/c1-33-27(30)29-22-17-18-23(29)28(26(22)36(31,32)21-15-9-4-10-16-21)34-24(19-11-5-2-6-12-19)25(35-28)20-13-7-3-8-14-20/h2-18,22-26H,1H3/t22-,23+,24+,25+,26+/m0/s1.
What are the key properties of methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,4R,4'R,5R,6'R)-6'-(benzenesulfonyl)-4,5-diphenylspiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate is sourced from PubChem (CID 102187974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).