[(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

C13H16O5 — CID 146168438

IUPAC[(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC[C@]1(OC(C)=O)C=C(C(C)=O)C(O)=C(C)C1=O
InChIInChI=1S/C13H16O5/c1-5-13(18-9(4)15)6-10(8(3)14)11(16)7(2)12(13)17/h6,16H,5H2,1-4H3/t13-/m0/s1
InChIKeyQAFQRNGSBPIFSY-ZDUSSCGKSA-N
MW252.27 g/mol
LogP1.63
Rot. Bonds3

About [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

[(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 146168438) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID146168438
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC[C@]1(OC(C)=O)C=C(C(C)=O)C(O)=C(C)C1=O
InChIInChI=1S/C13H16O5/c1-5-13(18-9(4)15)6-10(8(3)14)11(16)7(2)12(13)17/h6,16H,5H2,1-4H3/t13-/m0/s1
InChIKeyQAFQRNGSBPIFSY-ZDUSSCGKSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(S)-3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 11808402
(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
CID 162924801
Italicic acid
CID 5388581
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate, (+/-)-38
CID 10989900
3-Hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 101031453
1-Ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700074
(S)-5-ethyl-4-hydroxy-1-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700082
(S)-3-butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700085
(S)-4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700092
3-Butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700094
(S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700096

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 146168438) is [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC[C@]1(OC(C)=O)C=C(C(C)=O)C(O)=C(C)C1=O.
What is the InChIKey of [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is QAFQRNGSBPIFSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O5/c1-5-13(18-9(4)15)6-10(8(3)14)11(16)7(2)12(13)17/h6,16H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 252.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 146168438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).