ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate

C13H18O6 — CID 129438708

IUPACethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](C1)OC2=O
InChIInChI=1S/C13H18O6/c1-4-16-10(14)13-5-7(17-11(13)15)9-8(6-13)18-12(2,3)19-9/h7-9H,4-6H2,1-3H3/t7-,8+,9-,13+/m1/s1
InChIKeyHZOXHMJHRIMYDN-VXFNFUGZSA-N
MW270.28 g/mol
LogP0.78
Rot. Bonds2

About ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate

ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate (PubChem CID 129438708) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
PubChem CID129438708
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Nameethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](C1)OC2=O
InChIInChI=1S/C13H18O6/c1-4-16-10(14)13-5-7(17-11(13)15)9-8(6-13)18-12(2,3)19-9/h7-9H,4-6H2,1-3H3/t7-,8+,9-,13+/m1/s1
InChIKeyHZOXHMJHRIMYDN-VXFNFUGZSA-N
XLogP0.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
The IUPAC name of ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate (CID 129438708) is ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
The canonical SMILES for ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate is CCOC(=O)[C@@]12C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](C1)OC2=O.
What is the InChIKey of ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
The InChIKey is HZOXHMJHRIMYDN-VXFNFUGZSA-N. The full InChI is InChI=1S/C13H18O6/c1-4-16-10(14)13-5-7(17-11(13)15)9-8(6-13)18-12(2,3)19-9/h7-9H,4-6H2,1-3H3/t7-,8+,9-,13+/m1/s1.
What are the key properties of ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate is sourced from PubChem (CID 129438708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).