[5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate

C24H32O8 — CID 102458575

IUPAC[5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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(CCC3=C(C)CCCC3(C)C)C(=O)O2)C(OC(C)=O)O1
InChIInChI=1S/C24H32O8/c1-13-7-6-9-23(4,5)17(13)8-10-24-19(32-24)12-18(30-22(24)27)16-11-20(28-14(2)25)31-21(16)29-15(3)26/h11,18-21H,6-10,12H2,1-5H3/t18-,19-,20?,21?,24-/m1/s1
InChIKeyHDCKQUKSMATXHE-UJCFLTRGSA-N
MW448.51 g/mol
LogP3.48
Rot. Bonds6

About [5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate

[5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate (PubChem CID 102458575) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
PubChem CID102458575
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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(CCC3=C(C)CCCC3(C)C)C(=O)O2)C(OC(C)=O)O1
InChIInChI=1S/C24H32O8/c1-13-7-6-9-23(4,5)17(13)8-10-24-19(32-24)12-18(30-22(24)27)16-11-20(28-14(2)25)31-21(16)29-15(3)26/h11,18-21H,6-10,12H2,1-5H3/t18-,19-,20?,21?,24-/m1/s1
InChIKeyHDCKQUKSMATXHE-UJCFLTRGSA-N
XLogP3.48
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate (CID 102458575) is [5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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(CCC3=C(C)CCCC3(C)C)C(=O)O2)C(OC(C)=O)O1.
What is the InChIKey of [5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate?
The InChIKey is HDCKQUKSMATXHE-UJCFLTRGSA-N. The full InChI is InChI=1S/C24H32O8/c1-13-7-6-9-23(4,5)17(13)8-10-24-19(32-24)12-18(30-22(24)27)16-11-20(28-14(2)25)31-21(16)29-15(3)26/h11,18-21H,6-10,12H2,1-5H3/t18-,19-,20?,21?,24-/m1/s1.
What are the key properties of [5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate?
[5-acetyloxy-4-[(1R,4R,6R)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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 3.48, 6 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)-2-oxo-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate is sourced from PubChem (CID 102458575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).