(1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C30H26N2O6S2 — CID 19251600

About (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251600) has the molecular formula C30H26N2O6S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251600
• Molecular Formula: C30H26N2O6S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.12
• IUPAC Name: (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OCc5ccc(C)cc5)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C30H26N2O6S2/c1-16-4-6-17(7-5-16)15-38-21-13-8-18(14-22(21)37-3)23-24-26(39-27-25(23)40-30(35)31-27)29(34)32(28(24)33)19-9-11-20(36-2)12-10-19/h4-14,23-24,26H,15H2,1-3H3,(H,31,35)/t23-,24-,26+/m0/s1
• InChIKey: KGWZDFCTHVEAMG-KYPHJKQUSA-N
• XLogP: 5.14
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251600) is (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OCc5ccc(C)cc5)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is KGWZDFCTHVEAMG-KYPHJKQUSA-N. The full InChI is InChI=1S/C30H26N2O6S2/c1-16-4-6-17(7-5-16)15-38-21-13-8-18(14-22(21)37-3)23-24-26(39-27-25(23)40-30(35)31-27)29(34)32(28(24)33)19-9-11-20(36-2)12-10-19/h4-14,23-24,26H,15H2,1-3H3,(H,31,35)/t23-,24-,26+/m0/s1.

What are the key properties of (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 574.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).