ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate

C15H22O5 — CID 58392634

IUPACethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
SMILESCCOC(=O)[C@@]12C=C[C@H](CO1)[C@@H]1OC(CC)(CC)O[C@@H]12
InChIInChI=1S/C15H22O5/c1-4-14(5-2)19-11-10-7-8-15(18-9-10,12(11)20-14)13(16)17-6-3/h7-8,10-12H,4-6,9H2,1-3H3/t10-,11+,12+,15+/m1/s1
InChIKeyNQEXMJMOENBACF-YXMPFFBPSA-N
MW282.34 g/mol
LogP1.80
Rot. Bonds4

About ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate

ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate (PubChem CID 58392634) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
PubChem CID58392634
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
SMILESCCOC(=O)[C@@]12C=C[C@H](CO1)[C@@H]1OC(CC)(CC)O[C@@H]12
InChIInChI=1S/C15H22O5/c1-4-14(5-2)19-11-10-7-8-15(18-9-10,12(11)20-14)13(16)17-6-3/h7-8,10-12H,4-6,9H2,1-3H3/t10-,11+,12+,15+/m1/s1
InChIKeyNQEXMJMOENBACF-YXMPFFBPSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The IUPAC name of ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate (CID 58392634) is ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The canonical SMILES for ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate is CCOC(=O)[C@@]12C=C[C@H](CO1)[C@@H]1OC(CC)(CC)O[C@@H]12.
What is the InChIKey of ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The InChIKey is NQEXMJMOENBACF-YXMPFFBPSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-14(5-2)19-11-10-7-8-15(18-9-10,12(11)20-14)13(16)17-6-3/h7-8,10-12H,4-6,9H2,1-3H3/t10-,11+,12+,15+/m1/s1.
What are the key properties of ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate is sourced from PubChem (CID 58392634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).