[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

C24H32O7 — CID 74051942

IUPAC[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
SMILESCC(=O)OC=CC(=COC(C)=O)CC1OC(=O)C2(CCC=C(C)CCC=C(C)C)OC12
InChIInChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)21(30-23(24)27)14-20(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
InChIKeyJFMWOOZGJZXDMD-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.44
Rot. Bonds11

About [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

[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 (PubChem CID 74051942) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID74051942
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[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
SMILESCC(=O)OC=CC(=COC(C)=O)CC1OC(=O)C2(CCC=C(C)CCC=C(C)C)OC12
InChIInChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)21(30-23(24)27)14-20(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
InChIKeyJFMWOOZGJZXDMD-UHFFFAOYSA-N
XLogP4.44
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
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'}

Analyze [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 with MolForge

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Related Compounds

[(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
(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
CID 46201630
CID 139584368
CID 139584368
[(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
[(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
Ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate
CID 123652007
methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate
CID 174745773
(1R,4S,7Z,10Z,13R,14R)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
CID 14446279
[(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-(2,6-Dimethylhept-5-EN-1-YL)-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 71385808
7,11-Dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
CID 72731470

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC=CC(=COC(C)=O)CC1OC(=O)C2(CCC=C(C)CCC=C(C)C)OC12.
What is the InChIKey of [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?
The InChIKey is JFMWOOZGJZXDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)21(30-23(24)27)14-20(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-[[5-(4,8-dimethylnona-3,7-dienyl)-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl]buta-1,3-dienyl] acetate?
[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 has a molecular weight of 432.51 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 74051942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).