[5-acetyloxy-4-[(1R,4R,6R)-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 102458577

IUPAC[5-acetyloxy-4-[(1R,4R,6R)-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([C@H]2C[C@H]3O[C@@]3(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+/t19-,20-,21?,22?,24-/m1/s1
InChIKeyDUKXRTJPMWBLDY-COJFTYMBSA-N
MW448.51 g/mol
LogP3.65
Rot. Bonds9

About [5-acetyloxy-4-[(1R,4R,6R)-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-[(1R,4R,6R)-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 102458577) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [5-acetyloxy-4-[(1R,4R,6R)-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-[(1R,4R,6R)-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 CID102458577
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[5-acetyloxy-4-[(1R,4R,6R)-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([C@H]2C[C@H]3O[C@@]3(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+/t19-,20-,21?,22?,24-/m1/s1
InChIKeyDUKXRTJPMWBLDY-COJFTYMBSA-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

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[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
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CID 23427974
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CID 22185917
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CID 60127726
[8-Acetyloxy-7-(1-ethoxyethoxy)-12-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate
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(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
[(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
[5-acetyloxy-4-[(1S,4R,6R)-1-[2-(2-hydroxy-2,6,6-trimethylcyclohexyl)ethyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
CID 71466763

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-[(1R,4R,6R)-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-[(1R,4R,6R)-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 102458577) is [5-acetyloxy-4-[(1R,4R,6R)-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-[(1R,4R,6R)-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-[(1R,4R,6R)-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([C@H]2C[C@H]3O[C@@]3(CC/C=C(\C)CCC=C(C)C)C(=O)O2)C(OC(C)=O)O1.
What is the InChIKey of [5-acetyloxy-4-[(1R,4R,6R)-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-COJFTYMBSA-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+/t19-,20-,21?,22?,24-/m1/s1.
What are the key properties of [5-acetyloxy-4-[(1R,4R,6R)-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-[(1R,4R,6R)-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-[(1R,4R,6R)-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 102458577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).