[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate

C22H34O9 — CID 91420623

IUPAC[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)C(C)(C)C
InChIInChI=1S/C22H34O9/c1-20(2,3)9-11(21(4,5)6)17(24)26-10-12(23)27-15-13-14(28-18(15)25)16-19(29-13)31-22(7,8)30-16/h11,13-16,19H,9-10H2,1-8H3
InChIKeyHAVQURMDPRDENJ-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.34
Rot. Bonds5

About [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate

[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 91420623) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID91420623
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)C(C)(C)C
InChIInChI=1S/C22H34O9/c1-20(2,3)9-11(21(4,5)6)17(24)26-10-12(23)27-15-13-14(28-18(15)25)16-19(29-13)31-22(7,8)30-16/h11,13-16,19H,9-10H2,1-8H3
InChIKeyHAVQURMDPRDENJ-UHFFFAOYSA-N
XLogP2.34
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[10-Oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 57530925
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57932162
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57932167
(4'-Tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
CID 58040823
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
CID 58040839
[4-[[4-[2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate
CID 58051913
1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
CID 58427672
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate
CID 58445712
[2',10-Dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate
CID 58445725
Trimethylsilylmethyl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2',2'-difluoro-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,5'-cyclopentane]-1'-carboxylate
CID 58445728
[4-Methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate
CID 58445730
[4-Methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58445734

Frequently Asked Questions

What is the IUPAC name of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate (CID 91420623) is [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)C(C)(C)C.
What is the InChIKey of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is HAVQURMDPRDENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O9/c1-20(2,3)9-11(21(4,5)6)17(24)26-10-12(23)27-15-13-14(28-18(15)25)16-19(29-13)31-22(7,8)30-16/h11,13-16,19H,9-10H2,1-8H3.
What are the key properties of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate?
[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 442.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 91420623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).