3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate

C42H55ClN2O8S2 — CID 158709333

IUPAC3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
SMILESCCc1cc(C)cc(OC)c1C1=C(O)C2(CCCCC2)NC1=O.CCc1cc(C)cc(OC)c1C1=C(OC(=S)OC)C2(CCCCC2)NC1=O.COC(=S)Cl
InChIInChI=1S/C21H27NO4S.C19H25NO3.C2H3ClOS/c1-5-14-11-13(2)12-15(24-3)16(14)17-18(26-20(27)25-4)21(22-19(17)23)9-7-6-8-10-21;1-4-13-10-12(2)11-14(23-3)15(13)16-17(21)19(20-18(16)22)8-6-5-7-9-19;1-4-2(3)5/h11-12H,5-10H2,1-4H3,(H,22,23);10-11,21H,4-9H2,1-3H3,(H,20,22);1H3
InChIKeyIINFTTNWAAHTQG-UHFFFAOYSA-N
MW815.50 g/mol
LogP8.88
Rot. Bonds7

About 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate

3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate (PubChem CID 158709333) has the molecular formula C42H55ClN2O8S2 and a molecular weight of 815.50 g/mol. Its IUPAC name is 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate.

Molecular Properties

Compound Name3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
PubChem CID158709333
Molecular FormulaC42H55ClN2O8S2
Molecular Weight815.50 g/mol
Exact Mass814.31
IUPAC Name3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
SMILESCCc1cc(C)cc(OC)c1C1=C(O)C2(CCCCC2)NC1=O.CCc1cc(C)cc(OC)c1C1=C(OC(=S)OC)C2(CCCCC2)NC1=O.COC(=S)Cl
InChIInChI=1S/C21H27NO4S.C19H25NO3.C2H3ClOS/c1-5-14-11-13(2)12-15(24-3)16(14)17-18(26-20(27)25-4)21(22-19(17)23)9-7-6-8-10-21;1-4-13-10-12(2)11-14(23-3)15(13)16-17(21)19(20-18(16)22)8-6-5-7-9-19;1-4-2(3)5/h11-12H,5-10H2,1-4H3,(H,22,23);10-11,21H,4-9H2,1-3H3,(H,20,22);1H3
InChIKeyIINFTTNWAAHTQG-UHFFFAOYSA-N
XLogP8.88
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.50
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate with MolForge

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Related Compounds

8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
CID 157421991
O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
CID 59302012
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
CID 59030299
3-(2-ethyl-6-methoxy-4-methylphenyl)-4,8-dimethoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 143193302
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
CID 158987882
3-(2,6-diethyl-4-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride;chloride
CID 160950378
8-ethyl-3-(2-ethyl-4,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 76853144
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 59030292
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 59533771
[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58385708
[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
CID 59538238
[3-(2,5-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 70956410

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
The IUPAC name of 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate (CID 158709333) is 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate.
What is the SMILES notation for 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
The canonical SMILES for 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate is CCc1cc(C)cc(OC)c1C1=C(O)C2(CCCCC2)NC1=O.CCc1cc(C)cc(OC)c1C1=C(OC(=S)OC)C2(CCCCC2)NC1=O.COC(=S)Cl.
What is the InChIKey of 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
The InChIKey is IINFTTNWAAHTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S.C19H25NO3.C2H3ClOS/c1-5-14-11-13(2)12-15(24-3)16(14)17-18(26-20(27)25-4)21(22-19(17)23)9-7-6-8-10-21;1-4-13-10-12(2)11-14(23-3)15(13)16-17(21)19(20-18(16)22)8-6-5-7-9-19;1-4-2(3)5/h11-12H,5-10H2,1-4H3,(H,22,23);10-11,21H,4-9H2,1-3H3,(H,20,22);1H3.
What are the key properties of 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate has a molecular weight of 815.50 g/mol, XLogP of 8.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate is sourced from PubChem (CID 158709333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).