3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C20H29NO4 — CID 145196543

IUPAC3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCCc1cccnc1OC.CO.C[C@@H]1C=C2C(=O)O[C@@H]3CCC(C1)C23
InChIInChI=1S/C11H14O2.C8H11NO.CH4O/c1-6-4-7-2-3-9-10(7)8(5-6)11(12)13-9;1-3-7-5-4-6-9-8(7)10-2;1-2/h5-7,9-10H,2-4H2,1H3;4-6H,3H2,1-2H3;2H,1H3/t6-,7?,9+,10?;;/m0../s1
InChIKeyFUIYULSSIOXOBD-LKYUKNLASA-N
MW347.46 g/mol
LogP3.17
Rot. Bonds2

About 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 145196543) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID145196543
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCCc1cccnc1OC.CO.C[C@@H]1C=C2C(=O)O[C@@H]3CCC(C1)C23
InChIInChI=1S/C11H14O2.C8H11NO.CH4O/c1-6-4-7-2-3-9-10(7)8(5-6)11(12)13-9;1-3-7-5-4-6-9-8(7)10-2;1-2/h5-7,9-10H,2-4H2,1H3;4-6H,3H2,1-2H3;2H,1H3/t6-,7?,9+,10?;;/m0../s1
InChIKeyFUIYULSSIOXOBD-LKYUKNLASA-N
XLogP3.17
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 145196543) is 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is CCc1cccnc1OC.CO.C[C@@H]1C=C2C(=O)O[C@@H]3CCC(C1)C23.
What is the InChIKey of 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is FUIYULSSIOXOBD-LKYUKNLASA-N. The full InChI is InChI=1S/C11H14O2.C8H11NO.CH4O/c1-6-4-7-2-3-9-10(7)8(5-6)11(12)13-9;1-3-7-5-4-6-9-8(7)10-2;1-2/h5-7,9-10H,2-4H2,1H3;4-6H,3H2,1-2H3;2H,1H3/t6-,7?,9+,10?;;/m0../s1.
What are the key properties of 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 347.46 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 145196543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).