dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate

C32H30N2O6S — CID 124526213

About dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate

dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate (PubChem CID 124526213) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate
• PubChem CID: 124526213
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@@](C)(c3ccccc3)CC2(C)C)c1
• InChI: InChI=1S/C32H30N2O6S/c1-30(2)18-31(3,21-10-7-6-8-11-21)23-12-9-13-24-26(23)34(30)29(38)32(24)33(25(35)17-41-32)22-15-19(27(36)39-4)14-20(16-22)28(37)40-5/h6-16H,17-18H2,1-5H3/t31-,32-/m1/s1
• InChIKey: QJLJBXYLQPLSRW-ROJLCIKYSA-N
• XLogP: 5.03
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate (CID 124526213) is dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CS[C@]23C(=O)N2c4c(cccc43)[C@@](C)(c3ccccc3)CC2(C)C)c1.

What is the InChIKey of dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate?

The InChIKey is QJLJBXYLQPLSRW-ROJLCIKYSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-30(2)18-31(3,21-10-7-6-8-11-21)23-12-9-13-24-26(23)34(30)29(38)32(24)33(25(35)17-41-32)22-15-19(27(36)39-4)14-20(16-22)28(37)40-5/h6-16H,17-18H2,1-5H3/t31-,32-/m1/s1.

What are the key properties of dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate?

dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[(2R,9'R)-9',11',11'-trimethyl-2',4-dioxo-9'-phenylspiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-3-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 124526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).