2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one

C25H29F3O6 — CID 58749411

About 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one

2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 58749411) has the molecular formula C25H29F3O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
• PubChem CID: 58749411
• Molecular Formula: C25H29F3O6
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.19
• IUPAC Name: 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
• SMILES: COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(OCCCC(F)(F)F)c1O2
• InChI: InChI=1S/C25H29F3O6/c1-14(2)10-18(29)17-6-7-19-21(23(17)31-4)24(30)33-13-16-11-15(3)12-20(22(16)34-19)32-9-5-8-25(26,27)28/h6-7,11-12,14,18,29H,5,8-10,13H2,1-4H3/t18-/m0/s1
• InChIKey: XVXFGMPAWJVADF-SFHVURJKSA-N
• XLogP: 6.27
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?

The IUPAC name of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one (CID 58749411) is 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one.

What is the SMILES notation for 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?

The canonical SMILES for 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one is COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(OCCCC(F)(F)F)c1O2.

What is the InChIKey of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?

The InChIKey is XVXFGMPAWJVADF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29F3O6/c1-14(2)10-18(29)17-6-7-19-21(23(17)31-4)24(30)33-13-16-11-15(3)12-20(22(16)34-19)32-9-5-8-25(26,27)28/h6-7,11-12,14,18,29H,5,8-10,13H2,1-4H3/t18-/m0/s1.

What are the key properties of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?

2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 482.50 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 58749411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).