4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C23H34O5 — CID 74985840

IUPAC4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)CCC=C(C)C)=C1O
InChIInChI=1S/C23H34O5/c1-15(2)9-8-10-17(5)12-14-19-20(24)18(13-11-16(3)4)21(25)23(27-6,28-7)22(19)26/h9,11-12,24,26H,8,10,13-14H2,1-7H3
InChIKeyQMTCAGOTJULFRB-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.62
Rot. Bonds9

About 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 74985840) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID74985840
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)CCC=C(C)C)=C1O
InChIInChI=1S/C23H34O5/c1-15(2)9-8-10-17(5)12-14-19-20(24)18(13-11-16(3)4)21(25)23(27-6,28-7)22(19)26/h9,11-12,24,26H,8,10,13-14H2,1-7H3
InChIKeyQMTCAGOTJULFRB-UHFFFAOYSA-N
XLogP5.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
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 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 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) is 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)CCC=C(C)C)=C1O.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is QMTCAGOTJULFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-15(2)9-8-10-17(5)12-14-19-20(24)18(13-11-16(3)4)21(25)23(27-6,28-7)22(19)26/h9,11-12,24,26H,8,10,13-14H2,1-7H3.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 390.52 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 74985840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).