3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C15H15ClO3 — CID 76844634

IUPAC3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Cl)cc2)=COC2CC(O)CCC12
InChIInChI=1S/C15H15ClO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-4,8,11-12,14,17H,5-7H2
InChIKeyJFCXWLFDPJFRGE-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.81
Rot. Bonds1

About 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 76844634) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID76844634
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Cl)cc2)=COC2CC(O)CCC12
InChIInChI=1S/C15H15ClO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-4,8,11-12,14,17H,5-7H2
InChIKeyJFCXWLFDPJFRGE-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 76844634) is 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(Cl)cc2)=COC2CC(O)CCC12.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is JFCXWLFDPJFRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-4,8,11-12,14,17H,5-7H2.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 278.74 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 76844634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).