8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine

C40H53BrO8 — CID 10628822

About 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine

8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine (PubChem CID 10628822) has the molecular formula C40H53BrO8 and a molecular weight of 741.76 g/mol. Its IUPAC name is 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine.

Molecular Properties

• Compound Name: 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine
• PubChem CID: 10628822
• Molecular Formula: C40H53BrO8
• Molecular Weight: 741.76 g/mol
• Exact Mass: 740.29
• IUPAC Name: 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine
• SMILES: COCOc1c(COCc2cc(C(C)(C)C)cc3c2OC(C)(C)OC3)cc(Br)cc1COCc1cc(C(C)(C)C)cc2c1OC(C)(C)OC2
• InChI: InChI=1S/C40H53BrO8/c1-37(2,3)31-12-25(35-27(14-31)22-46-39(7,8)48-35)18-43-20-29-16-33(41)17-30(34(29)45-24-42-11)21-44-19-26-13-32(38(4,5)6)15-28-23-47-40(9,10)49-36(26)28/h12-17H,18-24H2,1-11H3
• InChIKey: CPWIBNMQBVBSTE-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.76
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine?

The IUPAC name of 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine (CID 10628822) is 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine.

What is the SMILES notation for 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine?

The canonical SMILES for 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine is COCOc1c(COCc2cc(C(C)(C)C)cc3c2OC(C)(C)OC3)cc(Br)cc1COCc1cc(C(C)(C)C)cc2c1OC(C)(C)OC2.

What is the InChIKey of 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine?

The InChIKey is CPWIBNMQBVBSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53BrO8/c1-37(2,3)31-12-25(35-27(14-31)22-46-39(7,8)48-35)18-43-20-29-16-33(41)17-30(34(29)45-24-42-11)21-44-19-26-13-32(38(4,5)6)15-28-23-47-40(9,10)49-36(26)28/h12-17H,18-24H2,1-11H3.

What are the key properties of 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine?

8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine has a molecular weight of 741.76 g/mol, XLogP of 9.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine is sourced from PubChem (CID 10628822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).