dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate

C18H23N3O5S — CID 51688443

IUPACdimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@](C)(O)C[C@@]12NNC(=S)N2
InChIInChI=1S/C18H23N3O5S/c1-17(24)9-18(19-16(27)20-21-18)13(15(23)26-3)11(12(17)14(22)25-2)10-7-5-4-6-8-10/h4-8,11-13,21,24H,9H2,1-3H3,(H2,19,20,27)/t11-,12-,13+,17+,18-/m1/s1
InChIKeyJAOODCGAHPLYJW-AVKPWTQGSA-N
MW393.47 g/mol
LogP0.18
Rot. Bonds3

About dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate

dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate (PubChem CID 51688443) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate
PubChem CID51688443
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namedimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@](C)(O)C[C@@]12NNC(=S)N2
InChIInChI=1S/C18H23N3O5S/c1-17(24)9-18(19-16(27)20-21-18)13(15(23)26-3)11(12(17)14(22)25-2)10-7-5-4-6-8-10/h4-8,11-13,21,24H,9H2,1-3H3,(H2,19,20,27)/t11-,12-,13+,17+,18-/m1/s1
InChIKeyJAOODCGAHPLYJW-AVKPWTQGSA-N
XLogP0.18
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate with MolForge

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Related Compounds

2-methylpropyl 9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate
CID 46949060
2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate
CID 95166590
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
dimethyl (1S,2R,3R,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
CID 98742982
dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
CID 51688439
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182
ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate
CID 51055726
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
CID 988542
methyl (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)-5-methyl-3-phenylpyrrolidine-2-carboxylate
CID 101014176
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate?
The IUPAC name of dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate (CID 51688443) is dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate.
What is the SMILES notation for dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate?
The canonical SMILES for dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@](C)(O)C[C@@]12NNC(=S)N2.
What is the InChIKey of dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate?
The InChIKey is JAOODCGAHPLYJW-AVKPWTQGSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-17(24)9-18(19-16(27)20-21-18)13(15(23)26-3)11(12(17)14(22)25-2)10-7-5-4-6-8-10/h4-8,11-13,21,24H,9H2,1-3H3,(H2,19,20,27)/t11-,12-,13+,17+,18-/m1/s1.
What are the key properties of dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate?
dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate has a molecular weight of 393.47 g/mol, XLogP of 0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate is sourced from PubChem (CID 51688443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).