3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol

C30H37N3O4S — CID 170409245

About 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol

3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol (PubChem CID 170409245) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol
• PubChem CID: 170409245
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(O)C1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C30H37N3O4S/c1-18-8-6-9-19(2)27(18)25-15-26-32-29(31-25)33-38(35,36)24-11-7-10-20(14-24)28(21-12-23(34)13-21)22(17-37-26)16-30(3,4)5/h6-11,14-15,21-23,28,34H,12-13,16-17H2,1-5H3,(H,31,32,33)/t21?,22-,23?,28?/m1/s1
• InChIKey: OOEOSRARDQQNJG-FHUDZAIISA-N
• XLogP: 5.86
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol?

The IUPAC name of 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol (CID 170409245) is 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol.

What is the SMILES notation for 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol?

The canonical SMILES for 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(O)C1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol?

The InChIKey is OOEOSRARDQQNJG-FHUDZAIISA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-18-8-6-9-19(2)27(18)25-15-26-32-29(31-25)33-38(35,36)24-11-7-10-20(14-24)28(21-12-23(34)13-21)22(17-37-26)16-30(3,4)5/h6-11,14-15,21-23,28,34H,12-13,16-17H2,1-5H3,(H,31,32,33)/t21?,22-,23?,28?/m1/s1.

What are the key properties of 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol?

3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol has a molecular weight of 535.71 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol is sourced from PubChem (CID 170409245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).