dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate

C29H36N2O11S — CID 46902271

IUPACdimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)CC2[C@H]1C(=O)OC
InChIInChI=1S/C29H36N2O11S/c1-17-6-9-19(10-7-17)43(36,37)31-15-21-25(27(33)41-5)20(26(32)40-4)13-24(29(21,35)16-31)42-28(34)30-14-18-8-11-22(38-2)23(12-18)39-3/h6-12,20-21,24-25,35H,13-16H2,1-5H3,(H,30,34)/t20-,21?,24-,25-,29+/m0/s1
InChIKeyCTQPGDDTTVWKMR-JYEQUFOMSA-N
MW620.68 g/mol
LogP1.64
Rot. Bonds9

About dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate

dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate (PubChem CID 46902271) has the molecular formula C29H36N2O11S and a molecular weight of 620.68 g/mol. Its IUPAC name is dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate
PubChem CID46902271
Molecular FormulaC29H36N2O11S
Molecular Weight620.68 g/mol
Exact Mass620.20
IUPAC Namedimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)CC2[C@H]1C(=O)OC
InChIInChI=1S/C29H36N2O11S/c1-17-6-9-19(10-7-17)43(36,37)31-15-21-25(27(33)41-5)20(26(32)40-4)13-24(29(21,35)16-31)42-28(34)30-14-18-8-11-22(38-2)23(12-18)39-3/h6-12,20-21,24-25,35H,13-16H2,1-5H3,(H,30,34)/t20-,21?,24-,25-,29+/m0/s1
InChIKeyCTQPGDDTTVWKMR-JYEQUFOMSA-N
XLogP1.64
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-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-[(3,4-dimethoxyphenyl)methyl]carbamate
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N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate (CID 46902271) is dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate is COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)CC2[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate?
The InChIKey is CTQPGDDTTVWKMR-JYEQUFOMSA-N. The full InChI is InChI=1S/C29H36N2O11S/c1-17-6-9-19(10-7-17)43(36,37)31-15-21-25(27(33)41-5)20(26(32)40-4)13-24(29(21,35)16-31)42-28(34)30-14-18-8-11-22(38-2)23(12-18)39-3/h6-12,20-21,24-25,35H,13-16H2,1-5H3,(H,30,34)/t20-,21?,24-,25-,29+/m0/s1.
What are the key properties of dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate?
dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate has a molecular weight of 620.68 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate is sourced from PubChem (CID 46902271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).