methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

C21H23NO9S — CID 10624036

IUPACmethyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)CC[C@@]13c1cc(OC)c(OC)cc1C=CN3C(=O)[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C21H23NO9S/c1-28-15-9-12-6-8-22-18(24)17(31-32(4,26)27)20(19(25)30-3)11-13(23)5-7-21(20,22)14(12)10-16(15)29-2/h6,8-10,17H,5,7,11H2,1-4H3/t17-,20-,21+/m0/s1
InChIKeyZAZQYRRNJKZATF-DZFGPLHGSA-N
MW465.48 g/mol
LogP0.98
Rot. Bonds5

About methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (PubChem CID 10624036) has the molecular formula C21H23NO9S and a molecular weight of 465.48 g/mol. Its IUPAC name is methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
PubChem CID10624036
Molecular FormulaC21H23NO9S
Molecular Weight465.48 g/mol
Exact Mass465.11
IUPAC Namemethyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)CC[C@@]13c1cc(OC)c(OC)cc1C=CN3C(=O)[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C21H23NO9S/c1-28-15-9-12-6-8-22-18(24)17(31-32(4,26)27)20(19(25)30-3)11-13(23)5-7-21(20,22)14(12)10-16(15)29-2/h6,8-10,17H,5,7,11H2,1-4H3/t17-,20-,21+/m0/s1
InChIKeyZAZQYRRNJKZATF-DZFGPLHGSA-N
XLogP0.98
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The IUPAC name of methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (CID 10624036) is methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is COC(=O)[C@@]12CC(=O)CC[C@@]13c1cc(OC)c(OC)cc1C=CN3C(=O)[C@@H]2OS(C)(=O)=O.
What is the InChIKey of methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The InChIKey is ZAZQYRRNJKZATF-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H23NO9S/c1-28-15-9-12-6-8-22-18(24)17(31-32(4,26)27)20(19(25)30-3)11-13(23)5-7-21(20,22)14(12)10-16(15)29-2/h6,8-10,17H,5,7,11H2,1-4H3/t17-,20-,21+/m0/s1.
What are the key properties of methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is sourced from PubChem (CID 10624036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).