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

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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).