methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate

C22H34O5 — CID 20680047

IUPACmethyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCC1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C22H34O5/c1-11-12(2)16-10-15(11)13(3)17(16)18-14(19(23)27-20(18)24)8-7-9-22(4,5)21(25)26-6/h11-18H,7-10H2,1-6H3
InChIKeyXLTPFVZGSZAEGJ-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.85
Rot. Bonds6

About methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate

methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate (PubChem CID 20680047) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
PubChem CID20680047
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namemethyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCC1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C22H34O5/c1-11-12(2)16-10-15(11)13(3)17(16)18-14(19(23)27-20(18)24)8-7-9-22(4,5)21(25)26-6/h11-18H,7-10H2,1-6H3
InChIKeyXLTPFVZGSZAEGJ-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate with MolForge

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Related Compounds

Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
2-Methylbicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 524298
Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
Methyl 3,3-dimethylbicyclo(2.2.1)heptane-2-propionate
CID 90846
2-Methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 4231775
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
2,2,2-Trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 58937664
2,2,3,3-Tetrafluoropropyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 58937696
2,2,3,3,4,4,5,5-Octafluoropentyl 5,6-dimethyl-2-[2-(3-methylbutoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 58937708
2,2,2-Trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59776137

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate (CID 20680047) is methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCC1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C.
What is the InChIKey of methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate?
The InChIKey is XLTPFVZGSZAEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-11-12(2)16-10-15(11)13(3)17(16)18-14(19(23)27-20(18)24)8-7-9-22(4,5)21(25)26-6/h11-18H,7-10H2,1-6H3.
What are the key properties of methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate?
methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate has a molecular weight of 378.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate is sourced from PubChem (CID 20680047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).