9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

C17H19ClO3 — CID 59400570

IUPAC9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCc1cc(Cl)ccc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C17H19ClO3/c1-11-8-12(18)2-3-13(11)16-14(19)9-17(10-15(16)20)4-6-21-7-5-17/h2-3,8,19H,4-7,9-10H2,1H3
InChIKeyJJWJSSCFFSGGSR-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.08
Rot. Bonds1

About 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (PubChem CID 59400570) has the molecular formula C17H19ClO3 and a molecular weight of 306.79 g/mol. Its IUPAC name is 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
PubChem CID59400570
Molecular FormulaC17H19ClO3
Molecular Weight306.79 g/mol
Exact Mass306.10
IUPAC Name9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCc1cc(Cl)ccc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C17H19ClO3/c1-11-8-12(18)2-3-13(11)16-14(19)9-17(10-15(16)20)4-6-21-7-5-17/h2-3,8,19H,4-7,9-10H2,1H3
InChIKeyJJWJSSCFFSGGSR-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (CID 59400570) is 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is Cc1cc(Cl)ccc1C1=C(O)CC2(CCOCC2)CC1=O.
What is the InChIKey of 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The InChIKey is JJWJSSCFFSGGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3/c1-11-8-12(18)2-3-13(11)16-14(19)9-17(10-15(16)20)4-6-21-7-5-17/h2-3,8,19H,4-7,9-10H2,1H3.
What are the key properties of 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one has a molecular weight of 306.79 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 59400570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).