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

C12H14O5 — CID 146168384

IUPAC[(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=C(C(C)=O)C(O)=C(C)C1=O
InChIInChI=1S/C12H14O5/c1-6-10(15)9(7(2)13)5-12(4,11(6)16)17-8(3)14/h5,15H,1-4H3/t12-/m0/s1
InChIKeyRGSDOESFXAMQPN-LBPRGKRZSA-N
MW238.24 g/mol
LogP1.24
Rot. Bonds2

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

[(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 146168384) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID146168384
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=C(C(C)=O)C(O)=C(C)C1=O
InChIInChI=1S/C12H14O5/c1-6-10(15)9(7(2)13)5-12(4,11(6)16)17-8(3)14/h5,15H,1-4H3/t12-/m0/s1
InChIKeyRGSDOESFXAMQPN-LBPRGKRZSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
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
5-Ethyl-4-hydroxy-1-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700098
4-Hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700112

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 146168384) is [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@]1(C)C=C(C(C)=O)C(O)=C(C)C1=O.
What is the InChIKey of [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is RGSDOESFXAMQPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O5/c1-6-10(15)9(7(2)13)5-12(4,11(6)16)17-8(3)14/h5,15H,1-4H3/t12-/m0/s1.
What are the key properties of [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 238.24 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 146168384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).