(1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol

C8H12F2O2 — CID 134856355

IUPAC(1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol
SMILESCC1=C[C@H](C)C(F)(F)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12F2O2/c1-4-3-5(2)8(9,10)7(12)6(4)11/h3,5-7,11-12H,1-2H3/t5-,6-,7-/m0/s1
InChIKeyVXHLIHOWIKXSNW-ACZMJKKPSA-N
MW178.18 g/mol
LogP0.94
Rot. Bonds

About (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol

(1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol (PubChem CID 134856355) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol
PubChem CID134856355
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol
SMILESCC1=C[C@H](C)C(F)(F)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12F2O2/c1-4-3-5(2)8(9,10)7(12)6(4)11/h3,5-7,11-12H,1-2H3/t5-,6-,7-/m0/s1
InChIKeyVXHLIHOWIKXSNW-ACZMJKKPSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol with MolForge

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Related Compounds

2,4-dimethylcyclobut-2-en-1-ol
CID 173489444
(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 102170362
3,5-dimethylcyclohex-3-ene-1,2-diol
CID 85423702
(1S,2S,3R,4R)-5-methylcyclohex-5-ene-1,2,3,4-tetrol
CID 16749493
(3S,5S)-1,3,4,4,5-pentamethylcyclopentene
CID 174108193
3,4-dimethylcyclohex-2-en-1-ol
CID 101312113
2,4-dimethyl-3,6-dihydro-2H-pyran-6-ol
CID 15658995
2-bromo-1,1-difluoro-3-methylcyclopropane
CID 178201013
rutherfordium;2,2,3-trifluorocyclopropan-1-ol
CID 59685229
2,6-dimethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-2-en-1-ol
CID 90093142
2,6-dimethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-2-en-1-ol
CID 90092947
3-fluoro-3-(4-methylphenyl)cyclobutan-1-ol
CID 142357927

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol (CID 134856355) is (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol is CC1=C[C@H](C)C(F)(F)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol?
The InChIKey is VXHLIHOWIKXSNW-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-4-3-5(2)8(9,10)7(12)6(4)11/h3,5-7,11-12H,1-2H3/t5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol?
(1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol has a molecular weight of 178.18 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-6,6-difluoro-3,5-dimethylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 134856355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).