ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

C15H24O6 — CID 70954421

IUPACethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OCC)[C@H]21
InChIInChI=1S/C15H24O6/c1-5-17-13-9-10(14(16)18-6-2)12(9)20-8-7-19-15(3,4)21-11(8)13/h8-13H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-/m1/s1
InChIKeyIOWNJCXRMKOFDG-ZEPSMKPISA-N
MW300.35 g/mol
LogP1.12
Rot. Bonds4

About ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 70954421) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID70954421
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nameethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OCC)[C@H]21
InChIInChI=1S/C15H24O6/c1-5-17-13-9-10(14(16)18-6-2)12(9)20-8-7-19-15(3,4)21-11(8)13/h8-13H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-/m1/s1
InChIKeyIOWNJCXRMKOFDG-ZEPSMKPISA-N
XLogP1.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 70954421) is ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OCC)[C@H]21.
What is the InChIKey of ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is IOWNJCXRMKOFDG-ZEPSMKPISA-N. The full InChI is InChI=1S/C15H24O6/c1-5-17-13-9-10(14(16)18-6-2)12(9)20-8-7-19-15(3,4)21-11(8)13/h8-13H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-/m1/s1.
What are the key properties of ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 70954421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).