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

C20H18Br2F4O12 — CID 139180256

IUPACethyl (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
SMILESCCOC(=O)[C@@]12OC(=O)O[C@@H]1C=C(Br)[C@@H](O)C2(F)F.CCOC(=O)[C@]12OC(=O)O[C@H]1C=C(Br)[C@H](O)C2(F)F
InChIInChI=1S/2C10H9BrF2O6/c2*1-2-17-7(15)9-5(18-8(16)19-9)3-4(11)6(14)10(9,12)13/h2*3,5-6,14H,2H2,1H3/t2*5-,6-,9+/m10/s1
InChIKeyNCEFRGNXQNPWML-XMTXPEOASA-N
MW686.15 g/mol
LogP2.22
Rot. Bonds4

About 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

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 (PubChem CID 139180256) has the molecular formula C20H18Br2F4O12 and a molecular weight of 686.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID139180256
Molecular FormulaC20H18Br2F4O12
Molecular Weight686.15 g/mol
Exact Mass683.91
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]12OC(=O)O[C@@H]1C=C(Br)[C@@H](O)C2(F)F.CCOC(=O)[C@]12OC(=O)O[C@H]1C=C(Br)[C@H](O)C2(F)F
InChIInChI=1S/2C10H9BrF2O6/c2*1-2-17-7(15)9-5(18-8(16)19-9)3-4(11)6(14)10(9,12)13/h2*3,5-6,14H,2H2,1H3/t2*5-,6-,9+/m10/s1
InChIKeyNCEFRGNXQNPWML-XMTXPEOASA-N
XLogP2.22
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.15
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 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
CID 101734785
ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 139180257
methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 53388454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12OC(=O)O[C@@H]1C=C(Br)[C@@H](O)C2(F)F.CCOC(=O)[C@]12OC(=O)O[C@H]1C=C(Br)[C@H](O)C2(F)F.
What is the InChIKey of 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?
The InChIKey is NCEFRGNXQNPWML-XMTXPEOASA-N. The full InChI is InChI=1S/2C10H9BrF2O6/c2*1-2-17-7(15)9-5(18-8(16)19-9)3-4(11)6(14)10(9,12)13/h2*3,5-6,14H,2H2,1H3/t2*5-,6-,9+/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 686.15 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139180256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).