dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate

C27H38N2O9S — CID 46902309

IUPACdimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NCC2CCCCC2)C[C@H]1C(=O)OC
InChIInChI=1S/C27H38N2O9S/c1-18-9-11-20(12-10-18)39(34,35)29-16-26(33)13-21(23(30)36-2)22(24(31)37-3)14-27(26,17-29)38-25(32)28-15-19-7-5-4-6-8-19/h9-12,19,21-22,33H,4-8,13-17H2,1-3H3,(H,28,32)/t21-,22+,26+,27-/m0/s1
InChIKeyXDLDYQDPLFHJJS-BKNUMKMGSA-N
MW566.67 g/mol
LogP2.15
Rot. Bonds7

About dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate

dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate (PubChem CID 46902309) has the molecular formula C27H38N2O9S and a molecular weight of 566.67 g/mol. Its IUPAC name is dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate
PubChem CID46902309
Molecular FormulaC27H38N2O9S
Molecular Weight566.67 g/mol
Exact Mass566.23
IUPAC Namedimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NCC2CCCCC2)C[C@H]1C(=O)OC
InChIInChI=1S/C27H38N2O9S/c1-18-9-11-20(12-10-18)39(34,35)29-16-26(33)13-21(23(30)36-2)22(24(31)37-3)14-27(26,17-29)38-25(32)28-15-19-7-5-4-6-8-19/h9-12,19,21-22,33H,4-8,13-17H2,1-3H3,(H,28,32)/t21-,22+,26+,27-/m0/s1
InChIKeyXDLDYQDPLFHJJS-BKNUMKMGSA-N
XLogP2.15
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate with MolForge

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Related Compounds

[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-(cyclohexylmethyl)carbamate
CID 46902276
[(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate
CID 46904267
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CID 102440617
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methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
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methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229208
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate?
The IUPAC name of dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate (CID 46902309) is dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate is COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NCC2CCCCC2)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate?
The InChIKey is XDLDYQDPLFHJJS-BKNUMKMGSA-N. The full InChI is InChI=1S/C27H38N2O9S/c1-18-9-11-20(12-10-18)39(34,35)29-16-26(33)13-21(23(30)36-2)22(24(31)37-3)14-27(26,17-29)38-25(32)28-15-19-7-5-4-6-8-19/h9-12,19,21-22,33H,4-8,13-17H2,1-3H3,(H,28,32)/t21-,22+,26+,27-/m0/s1.
What are the key properties of dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate?
dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate has a molecular weight of 566.67 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,5R,6S,7aR)-3a-(cyclohexylmethylcarbamoyloxy)-7a-hydroxy-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7-hexahydroisoindole-5,6-dicarboxylate is sourced from PubChem (CID 46902309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).