4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one

C24H38O3S — CID 77192247

IUPAC4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
SMILESCOC1=C(SC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C24H38O3S/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3
InChIKeyQQJMHWOHOXBKEW-UHFFFAOYSA-N
MW406.63 g/mol
LogP6.21
Rot. Bonds10

About 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one

4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one (PubChem CID 77192247) has the molecular formula C24H38O3S and a molecular weight of 406.63 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
PubChem CID77192247
Molecular FormulaC24H38O3S
Molecular Weight406.63 g/mol
Exact Mass406.25
IUPAC Name4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
SMILESCOC1=C(SC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C24H38O3S/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3
InChIKeyQQJMHWOHOXBKEW-UHFFFAOYSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one (CID 77192247) is 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one is COC1=C(SC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1=O.
What is the InChIKey of 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
The InChIKey is QQJMHWOHOXBKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3S/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3.
What are the key properties of 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one has a molecular weight of 406.63 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one is sourced from PubChem (CID 77192247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).