2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one

C22H32O6 — CID 15694258

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C(C/C=C(\C)O)=C1O
InChIInChI=1S/C22H32O6/c1-14(2)8-7-9-15(3)10-12-17-19(24)18(13-11-16(4)23)21(26)22(27-5,28-6)20(17)25/h8,10-11,23-24,26H,7,9,12-13H2,1-6H3/b15-10+,16-11+
InChIKeyHYTKUARFMAPPJL-RWPWKDLBSA-N
MW392.49 g/mol
LogP5.12
Rot. Bonds9

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 15694258) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID15694258
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C(C/C=C(\C)O)=C1O
InChIInChI=1S/C22H32O6/c1-14(2)8-7-9-15(3)10-12-17-19(24)18(13-11-16(4)23)21(26)22(27-5,28-6)20(17)25/h8,10-11,23-24,26H,7,9,12-13H2,1-6H3/b15-10+,16-11+
InChIKeyHYTKUARFMAPPJL-RWPWKDLBSA-N
XLogP5.12
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 44273142
5-Hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one
CID 175218000
2-Acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
CID 15123487
2-Acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one
CID 15123490
4-(3,7-Dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 74985840
1-(2,6-Dihydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 101620036

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 15694258) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C(C/C=C(\C)O)=C1O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is HYTKUARFMAPPJL-RWPWKDLBSA-N. The full InChI is InChI=1S/C22H32O6/c1-14(2)8-7-9-15(3)10-12-17-19(24)18(13-11-16(4)23)21(26)22(27-5,28-6)20(17)25/h8,10-11,23-24,26H,7,9,12-13H2,1-6H3/b15-10+,16-11+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 392.49 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15694258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).