[4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate

C24H32O7 — CID 74051814

IUPAC[4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
SMILESCC(=O)OC=CC(=COC(C)=O)C1CC2OC2(CCC=C(C)CCC=C(C)C)C(=O)O1
InChIInChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)14-21(30-23(24)27)20(15-29-19(5)26)11-13-28-18(4)25/h8,10-11,13,15,21-22H,6-7,9,12,14H2,1-5H3
InChIKeyAVAOMIATUZYAAC-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.44
Rot. Bonds10

About [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate

[4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate (PubChem CID 74051814) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
PubChem CID74051814
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
SMILESCC(=O)OC=CC(=COC(C)=O)C1CC2OC2(CCC=C(C)CCC=C(C)C)C(=O)O1
InChIInChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)14-21(30-23(24)27)20(15-29-19(5)26)11-13-28-18(4)25/h8,10-11,13,15,21-22H,6-7,9,12,14H2,1-5H3
InChIKeyAVAOMIATUZYAAC-UHFFFAOYSA-N
XLogP4.44
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-methoxy-4-oxopentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetate
CID 145967206
[(1E,3E)-4-acetyloxy-3-[[(1R,2R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl]buta-1,3-dienyl] acetate
CID 23426646
[(E)-4-acetyloxy-2-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]but-3-enyl] acetate
CID 101875946
[(1E,3Z)-4-acetyloxy-3-[(1R,4S,6R)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 162886348
[(1E,3Z)-4-acetyloxy-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 162886349
(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione
CID 134977618
[(1E,3Z)-4-acetyloxy-3-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 23426370
(1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
CID 118972077
[(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
CID 10569715
[(1R,2R,5R,6S)-1-methyl-4-oxo-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-yl] acetate
CID 10573184
[(Z)-4-acetyloxy-3-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]but-3-enyl] acetate
CID 23427975
[4-Acetyloxy-3-[[5-(4,8-dimethylnona-3,7-dienyl)-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl]buta-1,3-dienyl] acetate
CID 74051942

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate?
The IUPAC name of [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate (CID 74051814) is [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate?
The canonical SMILES for [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate is CC(=O)OC=CC(=COC(C)=O)C1CC2OC2(CCC=C(C)CCC=C(C)C)C(=O)O1.
What is the InChIKey of [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate?
The InChIKey is AVAOMIATUZYAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)14-21(30-23(24)27)20(15-29-19(5)26)11-13-28-18(4)25/h8,10-11,13,15,21-22H,6-7,9,12,14H2,1-5H3.
What are the key properties of [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate?
[4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate has a molecular weight of 432.51 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[1-(4,8-dimethylnona-3,7-dienyl)-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate is sourced from PubChem (CID 74051814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).