4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one

C17H26O4S — CID 66799138

IUPAC4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one
SMILESCCC(=O)C/C(C)=C/CC1C(C)C(=O)C(SC)=C(OC)C1O
InChIInChI=1S/C17H26O4S/c1-6-12(18)9-10(2)7-8-13-11(3)14(19)17(22-5)16(21-4)15(13)20/h7,11,13,15,20H,6,8-9H2,1-5H3/b10-7+
InChIKeyZYCGINJEILHLAZ-JXMROGBWSA-N
MW326.46 g/mol
LogP3.11
Rot. Bonds7

About 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one

4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one (PubChem CID 66799138) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one
PubChem CID66799138
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one
SMILESCCC(=O)C/C(C)=C/CC1C(C)C(=O)C(SC)=C(OC)C1O
InChIInChI=1S/C17H26O4S/c1-6-12(18)9-10(2)7-8-13-11(3)14(19)17(22-5)16(21-4)15(13)20/h7,11,13,15,20H,6,8-9H2,1-5H3/b10-7+
InChIKeyZYCGINJEILHLAZ-JXMROGBWSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one (CID 66799138) is 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one is CCC(=O)C/C(C)=C/CC1C(C)C(=O)C(SC)=C(OC)C1O.
What is the InChIKey of 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
The InChIKey is ZYCGINJEILHLAZ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H26O4S/c1-6-12(18)9-10(2)7-8-13-11(3)14(19)17(22-5)16(21-4)15(13)20/h7,11,13,15,20H,6,8-9H2,1-5H3/b10-7+.
What are the key properties of 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one has a molecular weight of 326.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 66799138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).