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

C20H30O5 — CID 59899849

IUPACmethyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C20H30O5/c1-9-10(2)13-7-12(9)11(3)15(13)16-14(17(21)25-18(16)22)8-20(4,5)19(23)24-6/h9-16H,7-8H2,1-6H3
InChIKeyLVIHRCAMJLFGAW-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.07
Rot. Bonds4

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

methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate (PubChem CID 59899849) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate
PubChem CID59899849
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C
InChIInChI=1S/C20H30O5/c1-9-10(2)13-7-12(9)11(3)15(13)16-14(17(21)25-18(16)22)8-20(4,5)19(23)24-6/h9-16H,7-8H2,1-6H3
InChIKeyLVIHRCAMJLFGAW-UHFFFAOYSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate (CID 59899849) is methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C(C)C2CC1C(C)C2C.
What is the InChIKey of methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate?
The InChIKey is LVIHRCAMJLFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-9-10(2)13-7-12(9)11(3)15(13)16-14(17(21)25-18(16)22)8-20(4,5)19(23)24-6/h9-16H,7-8H2,1-6H3.
What are the key properties of methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate?
methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate has a molecular weight of 350.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59899849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).