[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

C38H48O11 — CID 163073824

IUPAC[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
SMILESCCc1oc(=O)c(Cc2c(OC(C)=O)c(CC=C(C)CCC=C(C)C)c(OC(C)=O)c(C(=O)C(C)CC)c2OC(C)=O)c(OC(C)=O)c1C
InChIInChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3
InChIKeyBTBAMGHCMIUGHZ-UHFFFAOYSA-N
MW680.79 g/mol
LogP7.27
Rot. Bonds15

About [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

[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 (PubChem CID 163073824) has the molecular formula C38H48O11 and a molecular weight of 680.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163073824
Molecular FormulaC38H48O11
Molecular Weight680.79 g/mol
Exact Mass680.32
IUPAC Name[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
SMILESCCc1oc(=O)c(Cc2c(OC(C)=O)c(CC=C(C)CCC=C(C)C)c(OC(C)=O)c(C(=O)C(C)CC)c2OC(C)=O)c(OC(C)=O)c1C
InChIInChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3
InChIKeyBTBAMGHCMIUGHZ-UHFFFAOYSA-N
XLogP7.27
TPSA152.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
CID 162845189
[(1S)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-2-oxochromen-4-yl]propyl] acetate
CID 162967951
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
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
(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 163096096
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
CID 135190881
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
CID 57326554
[4-butanoyloxy-5-[(2E,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]-2,3-dimethoxy-6-methylphenyl] butanoate
CID 134474929

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1oc(=O)c(Cc2c(OC(C)=O)c(CC=C(C)CCC=C(C)C)c(OC(C)=O)c(C(=O)C(C)CC)c2OC(C)=O)c(OC(C)=O)c1C.
What is the InChIKey of [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?
The InChIKey is BTBAMGHCMIUGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3.
What are the key properties of [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?
[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 has a molecular weight of 680.79 g/mol, XLogP of 7.27, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163073824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).