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

C13H18O7 — CID 58705048

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C13H18O7/c1-5(2)10(14)17-8-6-7(16-11(8)15)9-12(18-6)20-13(3,4)19-9/h5-9,12H,1-4H3
InChIKeyLOBKBJNMXIWBKM-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.36
Rot. Bonds2

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

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate (PubChem CID 58705048) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate
PubChem CID58705048
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C13H18O7/c1-5(2)10(14)17-8-6-7(16-11(8)15)9-12(18-6)20-13(3,4)19-9/h5-9,12H,1-4H3
InChIKeyLOBKBJNMXIWBKM-UHFFFAOYSA-N
XLogP0.36
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate (CID 58705048) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate is CC(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate?
The InChIKey is LOBKBJNMXIWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-5(2)10(14)17-8-6-7(16-11(8)15)9-12(18-6)20-13(3,4)19-9/h5-9,12H,1-4H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate has a molecular weight of 286.28 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate is sourced from PubChem (CID 58705048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).