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

C16H22O9 — CID 58436061

IUPAC[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C16H22O9/c1-5-7(2)13(18)20-6-8(17)21-11-9-10(22-14(11)19)12-15(23-9)25-16(3,4)24-12/h7,9-12,15H,5-6H2,1-4H3
InChIKeyBIWDBNUAZOWYND-UHFFFAOYSA-N
MW358.34 g/mol
LogP0.29
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-methylbutanoate

[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylbutanoate (PubChem CID 58436061) has the molecular formula C16H22O9 and a molecular weight of 358.34 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-methylbutanoate.

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-methylbutanoate
PubChem CID58436061
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
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-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C16H22O9/c1-5-7(2)13(18)20-6-8(17)21-11-9-10(22-14(11)19)12-15(23-9)25-16(3,4)24-12/h7,9-12,15H,5-6H2,1-4H3
InChIKeyBIWDBNUAZOWYND-UHFFFAOYSA-N
XLogP0.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methylbutanoate?
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-methylbutanoate (CID 58436061) is [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylbutanoate.
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-methylbutanoate?
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-methylbutanoate is CCC(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.
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-methylbutanoate?
The InChIKey is BIWDBNUAZOWYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O9/c1-5-7(2)13(18)20-6-8(17)21-11-9-10(22-14(11)19)12-15(23-9)25-16(3,4)24-12/h7,9-12,15H,5-6H2,1-4H3.
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-methylbutanoate?
[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylbutanoate has a molecular weight of 358.34 g/mol, XLogP of 0.29, 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-methylbutanoate is sourced from PubChem (CID 58436061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).