methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C26H28N2O6S — CID 100911815

IUPACmethyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21
InChIInChI=1S/C26H28N2O6S/c1-15-6-4-5-7-17(15)22-20-21(26(27-22,10-13-35-3)25(31)32-2)24(30)28(23(20)29)16-8-9-18-19(14-16)34-12-11-33-18/h4-9,14,20-22,27H,10-13H2,1-3H3/t20-,21-,22-,26-/m1/s1
InChIKeyQGKJXAMFYPSPLC-PIXQIBFHSA-N
MW496.59 g/mol
LogP2.88
Rot. Bonds6

About methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 100911815) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID100911815
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21
InChIInChI=1S/C26H28N2O6S/c1-15-6-4-5-7-17(15)22-20-21(26(27-22,10-13-35-3)25(31)32-2)24(30)28(23(20)29)16-8-9-18-19(14-16)34-12-11-33-18/h4-9,14,20-22,27H,10-13H2,1-3H3/t20-,21-,22-,26-/m1/s1
InChIKeyQGKJXAMFYPSPLC-PIXQIBFHSA-N
XLogP2.88
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765447
methyl (1R,3R,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 28686254
methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 28686253
methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322117
methyl (1S,3R,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655887
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217496
methyl (1R,3S,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100882412
ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 40836400
methyl (1S,3R,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109817
ethyl (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765789
methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322100
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901741

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 100911815) is methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is QGKJXAMFYPSPLC-PIXQIBFHSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-15-6-4-5-7-17(15)22-20-21(26(27-22,10-13-35-3)25(31)32-2)24(30)28(23(20)29)16-8-9-18-19(14-16)34-12-11-33-18/h4-9,14,20-22,27H,10-13H2,1-3H3/t20-,21-,22-,26-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 100911815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).