(1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one

C10H8Br2F6O4 — CID 102274066

IUPAC(1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@]2(Br)CCC[C@@]1(Br)[C@](O)(C(F)(F)F)O[C@]2(O)C(F)(F)F
InChIInChI=1S/C10H8Br2F6O4/c11-5-2-1-3-6(12,4(5)19)8(21,10(16,17)18)22-7(5,20)9(13,14)15/h20-21H,1-3H2/t5-,6+,7+,8-
InChIKeyPZDHJGADLACFCX-SOSBWXJGSA-N
MW465.97 g/mol
LogP2.54
Rot. Bonds

About (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one

(1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one (PubChem CID 102274066) has the molecular formula C10H8Br2F6O4 and a molecular weight of 465.97 g/mol. Its IUPAC name is (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one
PubChem CID102274066
Molecular FormulaC10H8Br2F6O4
Molecular Weight465.97 g/mol
Exact Mass463.87
IUPAC Name(1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@]2(Br)CCC[C@@]1(Br)[C@](O)(C(F)(F)F)O[C@]2(O)C(F)(F)F
InChIInChI=1S/C10H8Br2F6O4/c11-5-2-1-3-6(12,4(5)19)8(21,10(16,17)18)22-7(5,20)9(13,14)15/h20-21H,1-3H2/t5-,6+,7+,8-
InChIKeyPZDHJGADLACFCX-SOSBWXJGSA-N
XLogP2.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

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CID 153410019
1-[bromo(difluoro)methyl]cyclobutan-1-ol
CID 107140237
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
1-(trifluoromethyl)cyclopentan-1-ol
CID 23506080
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345
2,2-difluoro-1-(trifluoromethyl)cyclopentan-1-ol
CID 59440477
2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid
CID 175030265
(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde
CID 177403617
2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 2880692
(2R,5S)-2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 699731
1-(2-fluoropropan-2-yl)cyclobutane-1-carboxylic acid
CID 83815694

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one (CID 102274066) is (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one is O=C1[C@]2(Br)CCC[C@@]1(Br)[C@](O)(C(F)(F)F)O[C@]2(O)C(F)(F)F.
What is the InChIKey of (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The InChIKey is PZDHJGADLACFCX-SOSBWXJGSA-N. The full InChI is InChI=1S/C10H8Br2F6O4/c11-5-2-1-3-6(12,4(5)19)8(21,10(16,17)18)22-7(5,20)9(13,14)15/h20-21H,1-3H2/t5-,6+,7+,8-.
What are the key properties of (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
(1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one has a molecular weight of 465.97 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 102274066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).