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

C16H22O5 — CID 131700096

IUPAC[(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCCCCCC(=O)C1=C[C@](C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H22O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h9,19H,5-8H2,1-4H3/t16-/m0/s1
InChIKeyJEQDYZCYGYLWHG-INIZCTEOSA-N
MW294.35 g/mol
LogP2.80
Rot. Bonds6

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

[(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 131700096) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID131700096
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCCCCCC(=O)C1=C[C@](C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H22O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h9,19H,5-8H2,1-4H3/t16-/m0/s1
InChIKeyJEQDYZCYGYLWHG-INIZCTEOSA-N
XLogP2.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
Hydroxyperezone monoangelate
CID 6442404
[4-Hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate
CID 78410217
(2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid
CID 101459692
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
5-Ethyl-4-hydroxy-1-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700098

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 131700096) is [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CCCCCC(=O)C1=C[C@](C)(OC(C)=O)C(=O)C(C)=C1O.
What is the InChIKey of [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is JEQDYZCYGYLWHG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h9,19H,5-8H2,1-4H3/t16-/m0/s1.
What are the key properties of [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 131700096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).