[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate

C15H22O6 — CID 24814467

IUPAC[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C(=O)C[C@H]3OC(=O)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C15H22O6/c1-14(2,3)13(17)18-8-6-7(16)9-10(8)19-12-11(9)20-15(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyOPCROCXVGPVXFQ-IYKVGLELSA-N
MW298.34 g/mol
LogP1.41
Rot. Bonds1

About [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate

[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate (PubChem CID 24814467) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate
PubChem CID24814467
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C(=O)C[C@H]3OC(=O)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C15H22O6/c1-14(2,3)13(17)18-8-6-7(16)9-10(8)19-12-11(9)20-15(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyOPCROCXVGPVXFQ-IYKVGLELSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate (CID 24814467) is [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate is CC1(C)O[C@H]2O[C@H]3[C@H](C(=O)C[C@H]3OC(=O)C(C)(C)C)[C@H]2O1.
What is the InChIKey of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate?
The InChIKey is OPCROCXVGPVXFQ-IYKVGLELSA-N. The full InChI is InChI=1S/C15H22O6/c1-14(2,3)13(17)18-8-6-7(16)9-10(8)19-12-11(9)20-15(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9+,10-,11-,12-/m1/s1.
What are the key properties of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate?
[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate has a molecular weight of 298.34 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-oxo-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24814467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).