9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one

C16H26O4 — CID 23594298

IUPAC9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one
SMILESCCOC1C(O)C2(C(C)C)CCC1(C)C1C(=O)OCC12
InChIInChI=1S/C16H26O4/c1-5-19-13-12(17)16(9(2)3)7-6-15(13,4)11-10(16)8-20-14(11)18/h9-13,17H,5-8H2,1-4H3
InChIKeyBFAAEGHCSVIHPT-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.00
Rot. Bonds3

About 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one

9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one (PubChem CID 23594298) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one.

Molecular Properties

Compound Name9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one
PubChem CID23594298
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one
SMILESCCOC1C(O)C2(C(C)C)CCC1(C)C1C(=O)OCC12
InChIInChI=1S/C16H26O4/c1-5-19-13-12(17)16(9(2)3)7-6-15(13,4)11-10(16)8-20-14(11)18/h9-13,17H,5-8H2,1-4H3
InChIKeyBFAAEGHCSVIHPT-UHFFFAOYSA-N
XLogP2.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one?
The IUPAC name of 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one (CID 23594298) is 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one.
What is the SMILES notation for 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one?
The canonical SMILES for 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one is CCOC1C(O)C2(C(C)C)CCC1(C)C1C(=O)OCC12.
What is the InChIKey of 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one?
The InChIKey is BFAAEGHCSVIHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-19-13-12(17)16(9(2)3)7-6-15(13,4)11-10(16)8-20-14(11)18/h9-13,17H,5-8H2,1-4H3.
What are the key properties of 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one?
9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one has a molecular weight of 282.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one is sourced from PubChem (CID 23594298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).