[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate

C11H11F3O4 — CID 134899451

IUPAC[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC(C)=O
InChIInChI=1S/C11H11F3O4/c1-6(15)17-9-5-3-4-8(11(12,13)14)10(9)18-7(2)16/h3-5,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyCWBXEWFFVNTXQX-ZJUUUORDSA-N
MW264.20 g/mol
LogP1.91
Rot. Bonds2

About [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate

[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 134899451) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate
PubChem CID134899451
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC(C)=O
InChIInChI=1S/C11H11F3O4/c1-6(15)17-9-5-3-4-8(11(12,13)14)10(9)18-7(2)16/h3-5,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyCWBXEWFFVNTXQX-ZJUUUORDSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-1,2-Diacetoxy-3,5-cyclohexadiene
CID 5325690
(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 134888606
(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 134889152
[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron
CID 134899450
carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
CID 134899788
carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
CID 134899789
5,6-Diacetoxycyclohexa-1,3-diene
CID 12651508
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 54452049
Dihydroeugenol acetate
CID 129704661
ethyl (E)-3-[3,4-difluoro-6-[1-(oxiran-2-ylmethoxy)ethyl]cyclohexa-1,5-dien-1-yl]prop-2-enoate
CID 144018354
[6-Methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate
CID 150659241

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate (CID 134899451) is [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is CWBXEWFFVNTXQX-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-6(15)17-9-5-3-4-8(11(12,13)14)10(9)18-7(2)16/h3-5,9-10H,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate?
[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 264.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 134899451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).