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

C18H23NO9 — CID 123578594

IUPAC[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate
SMILESCCC(C)(N)C(=O)OCC(=O)OCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C18H23NO9/c1-3-18(2,19)17(24)26-6-11(20)25-7-12(21)27-10-5-8-4-9(10)14-13(8)15(22)28-16(14)23/h8-10,13-14H,3-7,19H2,1-2H3
InChIKeyJUJUVWYALMKAMJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP-0.53
Rot. Bonds7

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

[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate (PubChem CID 123578594) has the molecular formula C18H23NO9 and a molecular weight of 397.38 g/mol. Its IUPAC name is [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate.

Molecular Properties

Compound Name[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate
PubChem CID123578594
Molecular FormulaC18H23NO9
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Name[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate
SMILESCCC(C)(N)C(=O)OCC(=O)OCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C18H23NO9/c1-3-18(2,19)17(24)26-6-11(20)25-7-12(21)27-10-5-8-4-9(10)14-13(8)15(22)28-16(14)23/h8-10,13-14H,3-7,19H2,1-2H3
InChIKeyJUJUVWYALMKAMJ-UHFFFAOYSA-N
XLogP-0.53
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 89115462
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
N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide
CID 129176738
[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 90164696
[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473202
(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 59815494
[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate
CID 163709236
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
[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 70931651
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 87573784
(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-[[5-oxo-6-(3-oxobutanoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethyl] 2,2-dimethylbutanoate
CID 159776596
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate?
The IUPAC name of [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) is [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate.
What is the SMILES notation for [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate?
The canonical SMILES for [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate is CCC(C)(N)C(=O)OCC(=O)OCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate?
The InChIKey is JUJUVWYALMKAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO9/c1-3-18(2,19)17(24)26-6-11(20)25-7-12(21)27-10-5-8-4-9(10)14-13(8)15(22)28-16(14)23/h8-10,13-14H,3-7,19H2,1-2H3.
What are the key properties of [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate?
[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate has a molecular weight of 397.38 g/mol, XLogP of -0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate is sourced from PubChem (CID 123578594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).