methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate

C23H22N2O6S2 — CID 24829194

IUPACmethyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)C2(C(=O)NC(=S)NC2=O)[C@H](c2ccccc2)CS1(=O)=O
InChIInChI=1S/C23H22N2O6S2/c1-13-8-10-15(11-9-13)17-18(19(26)31-2)33(29,30)12-16(14-6-4-3-5-7-14)23(17)20(27)24-22(32)25-21(23)28/h3-11,16-18H,12H2,1-2H3,(H2,24,25,27,28,32)/t16-,17-,18+/m0/s1
InChIKeySMWHPCMHFOZNFL-OKZBNKHCSA-N
MW486.57 g/mol
LogP1.35
Rot. Bonds3

About methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate

methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate (PubChem CID 24829194) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate.

Molecular Properties

Compound Namemethyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate
PubChem CID24829194
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Namemethyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)C2(C(=O)NC(=S)NC2=O)[C@H](c2ccccc2)CS1(=O)=O
InChIInChI=1S/C23H22N2O6S2/c1-13-8-10-15(11-9-13)17-18(19(26)31-2)33(29,30)12-16(14-6-4-3-5-7-14)23(17)20(27)24-22(32)25-21(23)28/h3-11,16-18H,12H2,1-2H3,(H2,24,25,27,28,32)/t16-,17-,18+/m0/s1
InChIKeySMWHPCMHFOZNFL-OKZBNKHCSA-N
XLogP1.35
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate?
The IUPAC name of methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate (CID 24829194) is methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate.
What is the SMILES notation for methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate?
The canonical SMILES for methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(C)cc2)C2(C(=O)NC(=S)NC2=O)[C@H](c2ccccc2)CS1(=O)=O.
What is the InChIKey of methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate?
The InChIKey is SMWHPCMHFOZNFL-OKZBNKHCSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-13-8-10-15(11-9-13)17-18(19(26)31-2)33(29,30)12-16(14-6-4-3-5-7-14)23(17)20(27)24-22(32)25-21(23)28/h3-11,16-18H,12H2,1-2H3,(H2,24,25,27,28,32)/t16-,17-,18+/m0/s1.
What are the key properties of methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate?
methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate is sourced from PubChem (CID 24829194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).