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

C15H24O5 — CID 70353392

IUPACethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@@H]3CCC(C)(C)O[C@H]3[C@H](OC)[C@H]21
InChIInChI=1S/C15H24O5/c1-5-18-14(16)10-9-12(10)19-8-6-7-15(2,3)20-11(8)13(9)17-4/h8-13H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-/m1/s1
InChIKeyCHGXDQKTJMIWSL-ZEPSMKPISA-N
MW284.35 g/mol
LogP1.54
Rot. Bonds3

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

ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 70353392) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID70353392
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@@H]3CCC(C)(C)O[C@H]3[C@H](OC)[C@H]21
InChIInChI=1S/C15H24O5/c1-5-18-14(16)10-9-12(10)19-8-6-7-15(2,3)20-11(8)13(9)17-4/h8-13H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-/m1/s1
InChIKeyCHGXDQKTJMIWSL-ZEPSMKPISA-N
XLogP1.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[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,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 70353392) is ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2O[C@@H]3CCC(C)(C)O[C@H]3[C@H](OC)[C@H]21.
What is the InChIKey of ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is CHGXDQKTJMIWSL-ZEPSMKPISA-N. The full InChI is InChI=1S/C15H24O5/c1-5-18-14(16)10-9-12(10)19-8-6-7-15(2,3)20-11(8)13(9)17-4/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,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 70353392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).