12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid

C22H32O6 — CID 163002350

IUPAC12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid
SMILESCOC1CC(O)C(O)=C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)C1=O
InChIInChI=1S/C22H32O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,10-11,18-19,23-24H,5-6,8-9,12-13H2,1-4H3,(H,26,27)
InChIKeySNQNGOWFRZYHQG-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.02
Rot. Bonds10

About 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid

12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid (PubChem CID 163002350) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid
PubChem CID163002350
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid
SMILESCOC1CC(O)C(O)=C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)C1=O
InChIInChI=1S/C22H32O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,10-11,18-19,23-24H,5-6,8-9,12-13H2,1-4H3,(H,26,27)
InChIKeySNQNGOWFRZYHQG-UHFFFAOYSA-N
XLogP4.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,6E,10E,14E,18E,22E)-24-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14,18,22-hexamethyltetracosa-2,6,10,14,18,22-hexaenoic acid
CID 67947642
(2E,6E)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 38360159
(2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 162976037
2-methoxy-3,6-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
CID 24768886
2-bromo-5,6-dimethyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione
CID 11040143
4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid
CID 74318664
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 135625501
2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 10596392
2-methyl-6-oxohept-2-enoic acid
CID 85419897
(2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid
CID 132599517
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288

Frequently Asked Questions

What is the IUPAC name of 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
The IUPAC name of 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid (CID 163002350) is 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid.
What is the SMILES notation for 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
The canonical SMILES for 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid is COC1CC(O)C(O)=C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)C1=O.
What is the InChIKey of 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
The InChIKey is SNQNGOWFRZYHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,10-11,18-19,23-24H,5-6,8-9,12-13H2,1-4H3,(H,26,27).
What are the key properties of 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid has a molecular weight of 392.49 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid is sourced from PubChem (CID 163002350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).