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

C17H20O3 — CID 78204785

IUPAC7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCOC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C17H20O3/c1-2-19-13-8-9-14-16(10-13)20-11-15(17(14)18)12-6-4-3-5-7-12/h3-7,11,13-14,16H,2,8-10H2,1H3
InChIKeyIOYMLCPFPQDLOT-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.20
Rot. Bonds3

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

7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78204785) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78204785
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCOC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C17H20O3/c1-2-19-13-8-9-14-16(10-13)20-11-15(17(14)18)12-6-4-3-5-7-12/h3-7,11,13-14,16H,2,8-10H2,1H3
InChIKeyIOYMLCPFPQDLOT-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78204785) is 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCOC1CCC2C(=O)C(c3ccccc3)=COC2C1.
What is the InChIKey of 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is IOYMLCPFPQDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-19-13-8-9-14-16(10-13)20-11-15(17(14)18)12-6-4-3-5-7-12/h3-7,11,13-14,16H,2,8-10H2,1H3.
What are the key properties of 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 272.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78204785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).