[2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate

C29H33BrO7 — CID 58749105

About [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate

[2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 58749105) has the molecular formula C29H33BrO7 and a molecular weight of 573.48 g/mol. Its IUPAC name is [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 58749105
• Molecular Formula: C29H33BrO7
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.14
• IUPAC Name: [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate
• SMILES: COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(Br)cc(OC(=O)C3(C)C4CCC3CC4)c1O2
• InChI: InChI=1S/C29H33BrO7/c1-15(2)11-21(31)20-9-10-22-24(26(20)34-4)27(32)35-14-16-12-19(30)13-23(25(16)36-22)37-28(33)29(3)17-5-6-18(29)8-7-17/h9-10,12-13,15,17-18,21,31H,5-8,11,14H2,1-4H3
• InChIKey: RFVOWUGPBALYFO-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate (CID 58749105) is [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate is COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(Br)cc(OC(=O)C3(C)C4CCC3CC4)c1O2.

What is the InChIKey of [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is RFVOWUGPBALYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrO7/c1-15(2)11-21(31)20-9-10-22-24(26(20)34-4)27(32)35-14-16-12-19(30)13-23(25(16)36-22)37-28(33)29(3)17-5-6-18(29)8-7-17/h9-10,12-13,15,17-18,21,31H,5-8,11,14H2,1-4H3.

What are the key properties of [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate?

[2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 573.48 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 58749105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).