[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

C24H34O9 — CID 71466763

IUPAC[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
SMILESCC(=O)OC1C=C([C@H]2C[C@H]3O[C@]3(CCC3C(C)(C)CCCC3(C)O)C(=O)O2)C(OC(C)=O)O1
InChIInChI=1S/C24H34O9/c1-13(25)29-19-11-15(20(32-19)30-14(2)26)16-12-18-24(33-18,21(27)31-16)10-7-17-22(3,4)8-6-9-23(17,5)28/h11,16-20,28H,6-10,12H2,1-5H3/t16-,17?,18-,19?,20?,23?,24+/m1/s1
InChIKeyZBQUIDQAXZXDFS-NJHWFQMQSA-N
MW466.53 g/mol
LogP2.53
Rot. Bonds6

About [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

[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 (PubChem CID 71466763) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71466763
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name[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
SMILESCC(=O)OC1C=C([C@H]2C[C@H]3O[C@]3(CCC3C(C)(C)CCCC3(C)O)C(=O)O2)C(OC(C)=O)O1
InChIInChI=1S/C24H34O9/c1-13(25)29-19-11-15(20(32-19)30-14(2)26)16-12-18-24(33-18,21(27)31-16)10-7-17-22(3,4)8-6-9-23(17,5)28/h11,16-20,28H,6-10,12H2,1-5H3/t16-,17?,18-,19?,20?,23?,24+/m1/s1
InChIKeyZBQUIDQAXZXDFS-NJHWFQMQSA-N
XLogP2.53
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze [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 with MolForge

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Related Compounds

[5-acetyloxy-4-[1-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
CID 23427974
[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
cis-(1S,2S)-1,3,3-trimethyl-2-(3-methylbut-3-enyl)cyclohexan-1-ol
CID 132523465
[(2R,6R)-6-acetyloxy-4-methyl-5-oxo-2H-pyran-2-yl] acetate
CID 90475426
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
[(1R,4R,5aS,9aS)-1-acetyloxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl] acetate
CID 11783070
[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 139069127
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
CID 10553502
[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
CID 11612006
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 20598207

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1C=C([C@H]2C[C@H]3O[C@]3(CCC3C(C)(C)CCCC3(C)O)C(=O)O2)C(OC(C)=O)O1.
What is the InChIKey of [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?
The InChIKey is ZBQUIDQAXZXDFS-NJHWFQMQSA-N. The full InChI is InChI=1S/C24H34O9/c1-13(25)29-19-11-15(20(32-19)30-14(2)26)16-12-18-24(33-18,21(27)31-16)10-7-17-22(3,4)8-6-9-23(17,5)28/h11,16-20,28H,6-10,12H2,1-5H3/t16-,17?,18-,19?,20?,23?,24+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 466.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71466763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).