[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

C17H22O7 — CID 89115462

IUPAC[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C17H22O7/c1-4-17(2,3)16(21)22-7-11(18)23-10-6-8-5-9(10)13-12(8)14(19)24-15(13)20/h8-10,12-13H,4-7H2,1-3H3
InChIKeyKHGBCMKFULRMME-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.23
Rot. Bonds5

About [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 89115462) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID89115462
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C17H22O7/c1-4-17(2,3)16(21)22-7-11(18)23-10-6-8-5-9(10)13-12(8)14(19)24-15(13)20/h8-10,12-13H,4-7H2,1-3H3
InChIKeyKHGBCMKFULRMME-UHFFFAOYSA-N
XLogP1.23
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate
CID 123578594
[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473202
N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide
CID 129176738
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 162069874
[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 70931651
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 59815494
[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 90164696
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 162078010

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 89115462) is [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is KHGBCMKFULRMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7/c1-4-17(2,3)16(21)22-7-11(18)23-10-6-8-5-9(10)13-12(8)14(19)24-15(13)20/h8-10,12-13H,4-7H2,1-3H3.
What are the key properties of [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 338.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89115462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).