9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

C18H22O3 — CID 59400676

IUPAC9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCc1ccc(C)c(C2=C(O)CC3(CCOCC3)CC2=O)c1
InChIInChI=1S/C18H22O3/c1-12-3-4-13(2)14(9-12)17-15(19)10-18(11-16(17)20)5-7-21-8-6-18/h3-4,9,19H,5-8,10-11H2,1-2H3
InChIKeyVZFXZNLKUMAIIO-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.73
Rot. Bonds1

About 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (PubChem CID 59400676) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
PubChem CID59400676
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCc1ccc(C)c(C2=C(O)CC3(CCOCC3)CC2=O)c1
InChIInChI=1S/C18H22O3/c1-12-3-4-13(2)14(9-12)17-15(19)10-18(11-16(17)20)5-7-21-8-6-18/h3-4,9,19H,5-8,10-11H2,1-2H3
InChIKeyVZFXZNLKUMAIIO-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (CID 59400676) is 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is Cc1ccc(C)c(C2=C(O)CC3(CCOCC3)CC2=O)c1.
What is the InChIKey of 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The InChIKey is VZFXZNLKUMAIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-12-3-4-13(2)14(9-12)17-15(19)10-18(11-16(17)20)5-7-21-8-6-18/h3-4,9,19H,5-8,10-11H2,1-2H3.
What are the key properties of 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one has a molecular weight of 286.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 59400676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).