ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate

C10H9BrF2O6 — CID 139180257

IUPACethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
SMILESCCOC(=O)[C@]12OC(=O)O[C@H]1C=C(Br)[C@H](O)C2(F)F
InChIInChI=1S/C10H9BrF2O6/c1-2-17-7(15)9-5(18-8(16)19-9)3-4(11)6(14)10(9,12)13/h3,5-6,14H,2H2,1H3/t5-,6-,9+/m0/s1
InChIKeyCUSBAUFLOJOWOO-ATVXKPNKSA-N
MW343.08 g/mol
LogP1.11
Rot. Bonds2

About ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate

ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate (PubChem CID 139180257) has the molecular formula C10H9BrF2O6 and a molecular weight of 343.08 g/mol. Its IUPAC name is ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
PubChem CID139180257
Molecular FormulaC10H9BrF2O6
Molecular Weight343.08 g/mol
Exact Mass341.96
IUPAC Nameethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
SMILESCCOC(=O)[C@]12OC(=O)O[C@H]1C=C(Br)[C@H](O)C2(F)F
InChIInChI=1S/C10H9BrF2O6/c1-2-17-7(15)9-5(18-8(16)19-9)3-4(11)6(14)10(9,12)13/h3,5-6,14H,2H2,1H3/t5-,6-,9+/m0/s1
InChIKeyCUSBAUFLOJOWOO-ATVXKPNKSA-N
XLogP1.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.08
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,5R,7aR)-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 21577187
ethyl (3aS,5S,7aR)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate;ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 139180256
ethyl (3aS,5S,7aR)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 101734785
methyl (3aS,7aS)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 10514411
methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 11276593
methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 53388454
methyl (3aS,4R,5S,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 132938974

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate (CID 139180257) is ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate is CCOC(=O)[C@]12OC(=O)O[C@H]1C=C(Br)[C@H](O)C2(F)F.
What is the InChIKey of ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
The InChIKey is CUSBAUFLOJOWOO-ATVXKPNKSA-N. The full InChI is InChI=1S/C10H9BrF2O6/c1-2-17-7(15)9-5(18-8(16)19-9)3-4(11)6(14)10(9,12)13/h3,5-6,14H,2H2,1H3/t5-,6-,9+/m0/s1.
What are the key properties of ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate has a molecular weight of 343.08 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 139180257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).