dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate

C23H25NO11S — CID 10346692

IUPACdimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@]23CC(=O)C=C[C@@]2(C(=O)OC)[C@H](OS(C)(=O)=O)C(=O)N13
InChIInChI=1S/C23H25NO11S/c1-31-16-9-12-8-15(20(27)33-3)24-19(26)18(35-36(5,29)30)22(21(28)34-4)7-6-13(25)11-23(22,24)14(12)10-17(16)32-2/h6-7,9-10,15,18H,8,11H2,1-5H3/t15-,18+,22-,23+/m0/s1
InChIKeyDVMJNHOSLIZEJB-SXGOCTTJSA-N
MW523.52 g/mol
LogP-0.13
Rot. Bonds6

About dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate

dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate (PubChem CID 10346692) has the molecular formula C23H25NO11S and a molecular weight of 523.52 g/mol. Its IUPAC name is dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate
PubChem CID10346692
Molecular FormulaC23H25NO11S
Molecular Weight523.52 g/mol
Exact Mass523.11
IUPAC Namedimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@]23CC(=O)C=C[C@@]2(C(=O)OC)[C@H](OS(C)(=O)=O)C(=O)N13
InChIInChI=1S/C23H25NO11S/c1-31-16-9-12-8-15(20(27)33-3)24-19(26)18(35-36(5,29)30)22(21(28)34-4)7-6-13(25)11-23(22,24)14(12)10-17(16)32-2/h6-7,9-10,15,18H,8,11H2,1-5H3/t15-,18+,22-,23+/m0/s1
InChIKeyDVMJNHOSLIZEJB-SXGOCTTJSA-N
XLogP-0.13
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate?
The IUPAC name of dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate (CID 10346692) is dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate?
The canonical SMILES for dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate is COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@]23CC(=O)C=C[C@@]2(C(=O)OC)[C@H](OS(C)(=O)=O)C(=O)N13.
What is the InChIKey of dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate?
The InChIKey is DVMJNHOSLIZEJB-SXGOCTTJSA-N. The full InChI is InChI=1S/C23H25NO11S/c1-31-16-9-12-8-15(20(27)33-3)24-19(26)18(35-36(5,29)30)22(21(28)34-4)7-6-13(25)11-23(22,24)14(12)10-17(16)32-2/h6-7,9-10,15,18H,8,11H2,1-5H3/t15-,18+,22-,23+/m0/s1.
What are the key properties of dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate?
dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate has a molecular weight of 523.52 g/mol, XLogP of -0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate is sourced from PubChem (CID 10346692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).