[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate

C28H36O8 — CID 58749353

About [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate

[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate (PubChem CID 58749353) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate
• PubChem CID: 58749353
• Molecular Formula: C28H36O8
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.24
• IUPAC Name: [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate
• SMILES: CCOCC(C)(C)C(=O)Oc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)OC2
• InChI: InChI=1S/C28H36O8/c1-8-33-15-28(5,6)27(31)36-22-13-17(4)12-18-14-34-26(30)23-21(35-24(18)22)10-9-19(25(23)32-7)20(29)11-16(2)3/h9-10,12-13,16,20,29H,8,11,14-15H2,1-7H3/t20-/m0/s1
• InChIKey: DNBRCCMFXOIGLK-FQEVSTJZSA-N
• XLogP: 5.51
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate?

The IUPAC name of [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate (CID 58749353) is [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate?

The canonical SMILES for [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate is CCOCC(C)(C)C(=O)Oc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)OC2.

What is the InChIKey of [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate?

The InChIKey is DNBRCCMFXOIGLK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36O8/c1-8-33-15-28(5,6)27(31)36-22-13-17(4)12-18-14-34-26(30)23-21(35-24(18)22)10-9-19(25(23)32-7)20(29)11-16(2)3/h9-10,12-13,16,20,29H,8,11,14-15H2,1-7H3/t20-/m0/s1.

What are the key properties of [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate?

[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate has a molecular weight of 500.59 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate is sourced from PubChem (CID 58749353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).