2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate

C29H34O7 — CID 58749365

About 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate

2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate (PubChem CID 58749365) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate.

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate
• PubChem CID: 58749365
• Molecular Formula: C29H34O7
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate
• SMILES: COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(C(=O)OC3CC4CCC3C4)c1O2
• InChI: InChI=1S/C29H34O7/c1-15(2)9-22(30)20-7-8-23-25(27(20)33-4)29(32)34-14-19-10-16(3)11-21(26(19)35-23)28(31)36-24-13-17-5-6-18(24)12-17/h7-8,10-11,15,17-18,22,24,30H,5-6,9,12-14H2,1-4H3
• InChIKey: HTAUVAPHKWLEEJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate?

The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate (CID 58749365) is 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate.

What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate?

The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate is COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(C(=O)OC3CC4CCC3C4)c1O2.

What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate?

The InChIKey is HTAUVAPHKWLEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O7/c1-15(2)9-22(30)20-7-8-23-25(27(20)33-4)29(32)34-14-19-10-16(3)11-21(26(19)35-23)28(31)36-24-13-17-5-6-18(24)12-17/h7-8,10-11,15,17-18,22,24,30H,5-6,9,12-14H2,1-4H3.

What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate?

2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate has a molecular weight of 494.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate is sourced from PubChem (CID 58749365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).