7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C16H18O3 — CID 72729027

IUPAC7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CC(O)CC2OC=C(c3ccccc3)C(=O)C12
InChIInChI=1S/C16H18O3/c1-10-7-12(17)8-14-15(10)16(18)13(9-19-14)11-5-3-2-4-6-11/h2-6,9-10,12,14-15,17H,7-8H2,1H3
InChIKeyACYGNLMIRWQYBI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.40
Rot. Bonds1

About 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 72729027) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID72729027
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CC(O)CC2OC=C(c3ccccc3)C(=O)C12
InChIInChI=1S/C16H18O3/c1-10-7-12(17)8-14-15(10)16(18)13(9-19-14)11-5-3-2-4-6-11/h2-6,9-10,12,14-15,17H,7-8H2,1H3
InChIKeyACYGNLMIRWQYBI-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 72729027) is 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC1CC(O)CC2OC=C(c3ccccc3)C(=O)C12.
What is the InChIKey of 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is ACYGNLMIRWQYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-10-7-12(17)8-14-15(10)16(18)13(9-19-14)11-5-3-2-4-6-11/h2-6,9-10,12,14-15,17H,7-8H2,1H3.
What are the key properties of 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 258.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 72729027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).