[9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate

C26H28BrF3O7 — CID 58749127

IUPAC[9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)cc(OC(=O)C(CF)(CF)CF)c1O2
InChIInChI=1S/C26H28BrF3O7/c1-13(2)7-17(31)15-5-6-18-20(23(15)34-4)24(32)35-9-16-21(27)14(3)8-19(22(16)36-18)37-25(33)26(10-28,11-29)12-30/h5-6,8,13,17,31H,7,9-12H2,1-4H3/t17-/m0/s1
InChIKeyMPEBESGAESURHN-KRWDZBQOSA-N
MW589.40 g/mol
LogP6.11
Rot. Bonds9

About [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate

[9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate (PubChem CID 58749127) has the molecular formula C26H28BrF3O7 and a molecular weight of 589.40 g/mol. Its IUPAC name is [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate.

Molecular Properties

Compound Name[9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate
PubChem CID58749127
Molecular FormulaC26H28BrF3O7
Molecular Weight589.40 g/mol
Exact Mass588.10
IUPAC Name[9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)cc(OC(=O)C(CF)(CF)CF)c1O2
InChIInChI=1S/C26H28BrF3O7/c1-13(2)7-17(31)15-5-6-18-20(23(15)34-4)24(32)35-9-16-21(27)14(3)8-19(22(16)36-18)37-25(33)26(10-28,11-29)12-30/h5-6,8,13,17,31H,7,9-12H2,1-4H3/t17-/m0/s1
InChIKeyMPEBESGAESURHN-KRWDZBQOSA-N
XLogP6.11
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.40
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate?
The IUPAC name of [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate (CID 58749127) is [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate.
What is the SMILES notation for [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate?
The canonical SMILES for [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate is COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)cc(OC(=O)C(CF)(CF)CF)c1O2.
What is the InChIKey of [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate?
The InChIKey is MPEBESGAESURHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28BrF3O7/c1-13(2)7-17(31)15-5-6-18-20(23(15)34-4)24(32)35-9-16-21(27)14(3)8-19(22(16)36-18)37-25(33)26(10-28,11-29)12-30/h5-6,8,13,17,31H,7,9-12H2,1-4H3/t17-/m0/s1.
What are the key properties of [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate?
[9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate has a molecular weight of 589.40 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate is sourced from PubChem (CID 58749127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).