[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

C24H32O8 — CID 23427974

IUPAC[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
SMILESC=C1CCCC(C)(C)C1CCC12OC1CC(C1=CC(OC(C)=O)OC1OC(C)=O)OC2=O
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/h11,17-21H,1,6-10,12H2,2-5H3
InChIKeyHNAOGEUQSKUBSS-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.34
Rot. Bonds6

About [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

[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 (PubChem CID 23427974) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23427974
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[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
SMILESC=C1CCCC(C)(C)C1CCC12OC1CC(C1=CC(OC(C)=O)OC1OC(C)=O)OC2=O
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/h11,17-21H,1,6-10,12H2,2-5H3
InChIKeyHNAOGEUQSKUBSS-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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

[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
[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
2-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methyloxolane
CID 177002588
(2S,6R)-2-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-6-ethenyl-2,6-dimethyloxane
CID 162936538
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 71402169
5-[3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-en-1-ol
CID 162888501
methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate
CID 71431382
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
1-[tert-butyl(dimethyl)silyl]-4-(2,2-dimethyl-6-methylidenecyclohexyl)butan-1-one
CID 552408
5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpentanoic acid
CID 75163682
[(2R,6R)-6-acetyloxy-4-methyl-5-oxo-2H-pyran-2-yl] acetate
CID 90475426

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1CCCC(C)(C)C1CCC12OC1CC(C1=CC(OC(C)=O)OC1OC(C)=O)OC2=O.
What is the InChIKey of [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?
The InChIKey is HNAOGEUQSKUBSS-UHFFFAOYSA-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/h11,17-21H,1,6-10,12H2,2-5H3.
What are the key properties of [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?
[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 has a molecular weight of 448.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23427974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).