methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate

C12H18O4 — CID 163184192

IUPACmethyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C(C)=C(O)C(=O)CC1(C)C
InChIInChI=1S/C12H18O4/c1-7-8(5-10(14)16-4)12(2,3)6-9(13)11(7)15/h8,15H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyQVSZWISJXKFXSJ-MRVPVSSYSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate

methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate (PubChem CID 163184192) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
PubChem CID163184192
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C(C)=C(O)C(=O)CC1(C)C
InChIInChI=1S/C12H18O4/c1-7-8(5-10(14)16-4)12(2,3)6-9(13)11(7)15/h8,15H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyQVSZWISJXKFXSJ-MRVPVSSYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
CID 11666698
2-hydroxy-3,5,5-trimethyl-4-(2-oxopropyl)cyclopent-2-en-1-one
CID 58645289
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl 2-(3-ethenylidene-2,2-dimethylcyclopropyl)acetate
CID 15370782
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
CID 10880097
methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate
CID 131560848
methyl (1R,5S,8S)-8-(2-methoxy-2-oxoethyl)-5-methyl-6-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10707002
methyl (1R)-3-(N-ethoxy-C-ethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135909127
methyl (1S)-3-(ethoxyiminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136766724
methyl 2-hydroxy-3-[[4-[(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135406228
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate (CID 163184192) is methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate is COC(=O)C[C@@H]1C(C)=C(O)C(=O)CC1(C)C.
What is the InChIKey of methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
The InChIKey is QVSZWISJXKFXSJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-8(5-10(14)16-4)12(2,3)6-9(13)11(7)15/h8,15H,5-6H2,1-4H3/t8-/m1/s1.
What are the key properties of methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate has a molecular weight of 226.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 163184192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).