(2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene

C34H50Br2O2 — CID 11193080

About (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene

(2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene (PubChem CID 11193080) has the molecular formula C34H50Br2O2 and a molecular weight of 650.58 g/mol. Its IUPAC name is (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene.

Molecular Properties

• Compound Name: (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
• PubChem CID: 11193080
• Molecular Formula: C34H50Br2O2
• Molecular Weight: 650.58 g/mol
• Exact Mass: 648.22
• IUPAC Name: (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
• SMILES: COc1c2cc(C(C)(C)C)cc1[C@@H](Br)[C@@H](Br)c1cc(C(C)(C)C)cc(c1OC)CCCCCCCCCC2
• InChI: InChI=1S/C34H50Br2O2/c1-33(2,3)25-19-23-17-15-13-11-9-10-12-14-16-18-24-20-26(34(4,5)6)22-28(32(24)38-8)30(36)29(35)27(21-25)31(23)37-7/h19-22,29-30H,9-18H2,1-8H3/t29-,30+
• InChIKey: VEZMLFQZKRAQLL-RNPORBBMSA-N
• XLogP: 11.09
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

The IUPAC name of (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene (CID 11193080) is (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene.

What is the SMILES notation for (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

The canonical SMILES for (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene is COc1c2cc(C(C)(C)C)cc1[C@@H](Br)[C@@H](Br)c1cc(C(C)(C)C)cc(c1OC)CCCCCCCCCC2.

What is the InChIKey of (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

The InChIKey is VEZMLFQZKRAQLL-RNPORBBMSA-N. The full InChI is InChI=1S/C34H50Br2O2/c1-33(2,3)25-19-23-17-15-13-11-9-10-12-14-16-18-24-20-26(34(4,5)6)22-28(32(24)38-8)30(36)29(35)27(21-25)31(23)37-7/h19-22,29-30H,9-18H2,1-8H3/t29-,30+.

What are the key properties of (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

(2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene has a molecular weight of 650.58 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene is sourced from PubChem (CID 11193080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).