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

C18H22O3 — CID 78203396

IUPAC7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCOC1CCC2C(=O)C(c3ccccc3)=COC2C1C
InChIInChI=1S/C18H22O3/c1-3-20-16-10-9-14-17(19)15(11-21-18(14)12(16)2)13-7-5-4-6-8-13/h4-8,11-12,14,16,18H,3,9-10H2,1-2H3
InChIKeyIIXREPALSPHQNY-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.45
Rot. Bonds3

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

7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78203396) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78203396
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCOC1CCC2C(=O)C(c3ccccc3)=COC2C1C
InChIInChI=1S/C18H22O3/c1-3-20-16-10-9-14-17(19)15(11-21-18(14)12(16)2)13-7-5-4-6-8-13/h4-8,11-12,14,16,18H,3,9-10H2,1-2H3
InChIKeyIIXREPALSPHQNY-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78203396) is 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCOC1CCC2C(=O)C(c3ccccc3)=COC2C1C.
What is the InChIKey of 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is IIXREPALSPHQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-20-16-10-9-14-17(19)15(11-21-18(14)12(16)2)13-7-5-4-6-8-13/h4-8,11-12,14,16,18H,3,9-10H2,1-2H3.
What are the key properties of 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 286.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-8-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78203396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).