4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C15H16O6 — CID 118000523

IUPAC4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCCc1ccc(C2OC3OC4C(O)C(=O)OC4C3O2)cc1
InChIInChI=1S/C15H16O6/c1-2-7-3-5-8(6-4-7)14-20-12-11-10(19-15(12)21-14)9(16)13(17)18-11/h3-6,9-12,14-16H,2H2,1H3
InChIKeyMCQIABLWVGMGML-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.67
Rot. Bonds2

About 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 118000523) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID118000523
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCCc1ccc(C2OC3OC4C(O)C(=O)OC4C3O2)cc1
InChIInChI=1S/C15H16O6/c1-2-7-3-5-8(6-4-7)14-20-12-11-10(19-15(12)21-14)9(16)13(17)18-11/h3-6,9-12,14-16H,2H2,1H3
InChIKeyMCQIABLWVGMGML-UHFFFAOYSA-N
XLogP0.67
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 118000523) is 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CCc1ccc(C2OC3OC4C(O)C(=O)OC4C3O2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is MCQIABLWVGMGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-2-7-3-5-8(6-4-7)14-20-12-11-10(19-15(12)21-14)9(16)13(17)18-11/h3-6,9-12,14-16H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 292.29 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 118000523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).