(2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene

C36H54O2 — CID 102572261

About (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene

(2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene (PubChem CID 102572261) has the molecular formula C36H54O2 and a molecular weight of 518.83 g/mol. Its IUPAC name is (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene.

Molecular Properties

• Compound Name: (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene
• PubChem CID: 102572261
• Molecular Formula: C36H54O2
• Molecular Weight: 518.83 g/mol
• Exact Mass: 518.41
• IUPAC Name: (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene
• SMILES: COc1c2cc(C(C)(C)C)cc1/C(C)=C(/C)c1cc(C(C)(C)C)cc(c1OC)CCCCCCCCCC2
• InChI: InChI=1S/C36H54O2/c1-25-26(2)32-24-30(36(6,7)8)22-28(34(32)38-10)20-18-16-14-12-11-13-15-17-19-27-21-29(35(3,4)5)23-31(25)33(27)37-9/h21-24H,11-20H2,1-10H3/b26-25-
• InChIKey: VQGSRYKTWSOPDB-QPLCGJKRSA-N
• XLogP: 10.47
• 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	518.83
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene?

The IUPAC name of (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene (CID 102572261) is (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene.

What is the SMILES notation for (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene?

The canonical SMILES for (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene is COc1c2cc(C(C)(C)C)cc1/C(C)=C(/C)c1cc(C(C)(C)C)cc(c1OC)CCCCCCCCCC2.

What is the InChIKey of (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene?

The InChIKey is VQGSRYKTWSOPDB-QPLCGJKRSA-N. The full InChI is InChI=1S/C36H54O2/c1-25-26(2)32-24-30(36(6,7)8)22-28(34(32)38-10)20-18-16-14-12-11-13-15-17-19-27-21-29(35(3,4)5)23-31(25)33(27)37-9/h21-24H,11-20H2,1-10H3/b26-25-.

What are the key properties of (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene?

(2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene has a molecular weight of 518.83 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene is sourced from PubChem (CID 102572261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).