tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

C19H22O4 — CID 101223448

IUPACtert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(=O)C1=CC(=O)C[C@H](c2ccccc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22O4/c1-12(20)15-10-14(21)11-16(13-8-6-5-7-9-13)17(15)18(22)23-19(2,3)4/h5-10,16-17H,11H2,1-4H3/t16-,17?/m1/s1
InChIKeyFPBXKTMIGHBYOI-TZHYSIJRSA-N
MW314.38 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 101223448) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
PubChem CID101223448
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Nametert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(=O)C1=CC(=O)C[C@H](c2ccccc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22O4/c1-12(20)15-10-14(21)11-16(13-8-6-5-7-9-13)17(15)18(22)23-19(2,3)4/h5-10,16-17H,11H2,1-4H3/t16-,17?/m1/s1
InChIKeyFPBXKTMIGHBYOI-TZHYSIJRSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101156618
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
ethyl (1R,6S)-4-[2-(furan-2-yl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 163018052
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
ethyl 2-oxo-6-phenyl-4-(2-phenylethenyl)cyclohex-3-ene-1-carboxylate
CID 2842470
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 792850

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (CID 101223448) is tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is CC(=O)C1=CC(=O)C[C@H](c2ccccc2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is FPBXKTMIGHBYOI-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H22O4/c1-12(20)15-10-14(21)11-16(13-8-6-5-7-9-13)17(15)18(22)23-19(2,3)4/h5-10,16-17H,11H2,1-4H3/t16-,17?/m1/s1.
What are the key properties of tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101223448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).