(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one

C24H34O5 — CID 162845189

IUPAC(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)c1c(O)c(C)c(OCC=C(C)CCC=C(C)C)c(C(C)=O)c1O
InChIInChI=1S/C24H34O5/c1-8-16(5)21(26)20-22(27)17(6)24(19(18(7)25)23(20)28)29-13-12-15(4)11-9-10-14(2)3/h10,12,16,27-28H,8-9,11,13H2,1-7H3/t16-/m1/s1
InChIKeySLMXSSJVARUOAM-MRXNPFEDSA-N
MW402.53 g/mol
LogP5.91
Rot. Bonds10

About (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one

(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one (PubChem CID 162845189) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
PubChem CID162845189
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)c1c(O)c(C)c(OCC=C(C)CCC=C(C)C)c(C(C)=O)c1O
InChIInChI=1S/C24H34O5/c1-8-16(5)21(26)20-22(27)17(6)24(19(18(7)25)23(20)28)29-13-12-15(4)11-9-10-14(2)3/h10,12,16,27-28H,8-9,11,13H2,1-7H3/t16-/m1/s1
InChIKeySLMXSSJVARUOAM-MRXNPFEDSA-N
XLogP5.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.91
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

(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 163096096
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 162925245
2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid
CID 10765373
[2-ethyl-3-methyl-6-oxo-5-[[2,4,6-triacetyloxy-3-(3,7-dimethylocta-2,6-dienyl)-5-(2-methylbutanoyl)phenyl]methyl]pyran-4-yl] acetate
CID 163073824
4,6-dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzaldehyde
CID 162977247
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol
CID 10738414
1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
CID 86131433
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
CID 162897676
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one?
The IUPAC name of (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one (CID 162845189) is (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one is CC[C@@H](C)C(=O)c1c(O)c(C)c(OCC=C(C)CCC=C(C)C)c(C(C)=O)c1O.
What is the InChIKey of (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one?
The InChIKey is SLMXSSJVARUOAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H34O5/c1-8-16(5)21(26)20-22(27)17(6)24(19(18(7)25)23(20)28)29-13-12-15(4)11-9-10-14(2)3/h10,12,16,27-28H,8-9,11,13H2,1-7H3/t16-/m1/s1.
What are the key properties of (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one?
(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one has a molecular weight of 402.53 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one is sourced from PubChem (CID 162845189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).