4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one

C24H40O5 — CID 66794142

IUPAC4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(C)(C)O)C(C)C1=O
InChIInChI=1S/C24H40O5/c1-16(12-9-15-24(4,5)27)10-8-11-17(2)13-14-19-18(3)20(25)22(28-6)23(29-7)21(19)26/h10,13,18-19,21,26-27H,8-9,11-12,14-15H2,1-7H3
InChIKeyWUMLOGXKIKNTPT-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.69
Rot. Bonds11

About 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one

4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one (PubChem CID 66794142) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
PubChem CID66794142
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(C)(C)O)C(C)C1=O
InChIInChI=1S/C24H40O5/c1-16(12-9-15-24(4,5)27)10-8-11-17(2)13-14-19-18(3)20(25)22(28-6)23(29-7)21(19)26/h10,13,18-19,21,26-27H,8-9,11-12,14-15H2,1-7H3
InChIKeyWUMLOGXKIKNTPT-UHFFFAOYSA-N
XLogP4.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 167298260
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
(4S,5S,6S)-3-(3-aminopropylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 130357896
[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 145001962
2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
CID 123718663
2,4-dihydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]cyclohex-2-en-1-one;3,6-dihydroxy-2-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one;(E)-6-(2-hydroxy-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl)-4-methylhex-4-enoic acid;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-5-[(E)-6-hydroxy-3-methylhex-2-enyl]-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-2-(methylamino)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 158878502
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
CID 90163164
5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one
CID 123999652
2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one
CID 118674624
[(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 156580334
[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 75984296
5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66824434

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one (CID 66794142) is 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one is COC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(C)(C)O)C(C)C1=O.
What is the InChIKey of 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
The InChIKey is WUMLOGXKIKNTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-16(12-9-15-24(4,5)27)10-8-11-17(2)13-14-19-18(3)20(25)22(28-6)23(29-7)21(19)26/h10,13,18-19,21,26-27H,8-9,11-12,14-15H2,1-7H3.
What are the key properties of 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one has a molecular weight of 408.58 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 66794142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).