[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate

C24H32O8 — CID 23427973

IUPAC[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
SMILESCC(=O)OC1C=C(C2CC3OC3(CC/C=C(\C)CCC=C(C)C)C(=O)O2)C(OC(C)=O)O1
InChIInChI=1S/C24H32O8/c1-14(2)8-6-9-15(3)10-7-11-24-20(32-24)13-19(30-23(24)27)18-12-21(28-16(4)25)31-22(18)29-17(5)26/h8,10,12,19-22H,6-7,9,11,13H2,1-5H3/b15-10+
InChIKeyDUKXRTJPMWBLDY-XNTDXEJSSA-N
MW448.51 g/mol
LogP3.65
Rot. Bonds9

About [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate

[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate (PubChem CID 23427973) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
PubChem CID23427973
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
SMILESCC(=O)OC1C=C(C2CC3OC3(CC/C=C(\C)CCC=C(C)C)C(=O)O2)C(OC(C)=O)O1
InChIInChI=1S/C24H32O8/c1-14(2)8-6-9-15(3)10-7-11-24-20(32-24)13-19(30-23(24)27)18-12-21(28-16(4)25)31-22(18)29-17(5)26/h8,10,12,19-22H,6-7,9,11,13H2,1-5H3/b15-10+
InChIKeyDUKXRTJPMWBLDY-XNTDXEJSSA-N
XLogP3.65
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,6R)-3-(hydroxymethyl)-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 101089579
[(1S,2R,6S)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 10811117
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
[(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 11552004
[(2R,6R)-6-acetyloxy-4-methyl-5-oxo-2H-pyran-2-yl] acetate
CID 90475426
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 155537241
3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate?
The IUPAC name of [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate (CID 23427973) is [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate.
What is the SMILES notation for [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate?
The canonical SMILES for [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate is CC(=O)OC1C=C(C2CC3OC3(CC/C=C(\C)CCC=C(C)C)C(=O)O2)C(OC(C)=O)O1.
What is the InChIKey of [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate?
The InChIKey is DUKXRTJPMWBLDY-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H32O8/c1-14(2)8-6-9-15(3)10-7-11-24-20(32-24)13-19(30-23(24)27)18-12-21(28-16(4)25)31-22(18)29-17(5)26/h8,10,12,19-22H,6-7,9,11,13H2,1-5H3/b15-10+.
What are the key properties of [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate?
[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate has a molecular weight of 448.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate is sourced from PubChem (CID 23427973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).