tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate

C12H18O4 — CID 24784697

IUPACtert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate
SMILESC[C@H]1C[C@H](OC(=O)OC(C)(C)C)C=CC1=O
InChIInChI=1S/C12H18O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-6,8-9H,7H2,1-4H3/t8-,9+/m0/s1
InChIKeyMMTBFLZGWBWEEH-DTWKUNHWSA-N
MW226.27 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate

tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate (PubChem CID 24784697) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate
PubChem CID24784697
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate
SMILESC[C@H]1C[C@H](OC(=O)OC(C)(C)C)C=CC1=O
InChIInChI=1S/C12H18O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-6,8-9H,7H2,1-4H3/t8-,9+/m0/s1
InChIKeyMMTBFLZGWBWEEH-DTWKUNHWSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate with MolForge

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Related Compounds

6-Methyl-4-(5-methyl-4-oxocyclohex-2-en-1-yl)oxycyclohex-2-en-1-one
CID 75166531
Epoxydine A
CID 139583546
methyl (1S,5S)-5-ethoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 21729410
Methyl 5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 10943834
cis-5-Carbomethoxy-2-cyclohexenyl methyl carbonate
CID 13683547
(5R)-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 101538683
tert-butyl [(1R,5R)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate
CID 134832248
tert-butyl [(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate
CID 134856124
methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 134872441
methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate
CID 134966391
((4r,4'S,6s,6's)-4,4'-oxybis(6-methylcyclohex-2-en-1-one))
CID 157659968
methyl (1R,5R)-5-ethoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 5323895

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate?
The IUPAC name of tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate (CID 24784697) is tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate?
The canonical SMILES for tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate is C[C@H]1C[C@H](OC(=O)OC(C)(C)C)C=CC1=O.
What is the InChIKey of tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate?
The InChIKey is MMTBFLZGWBWEEH-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-6,8-9H,7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate?
tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate has a molecular weight of 226.27 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,5S)-5-methyl-4-oxocyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 24784697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).