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

C18H22O3 — CID 78208169

IUPAC6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccccc3)=COC2CC1OC
InChIInChI=1S/C18H22O3/c1-3-12-9-14-17(10-16(12)20-2)21-11-15(18(14)19)13-7-5-4-6-8-13/h4-8,11-12,14,16-17H,3,9-10H2,1-2H3
InChIKeyBBZCXTGKWNJHEB-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.45
Rot. Bonds3

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

6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78208169) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78208169
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccccc3)=COC2CC1OC
InChIInChI=1S/C18H22O3/c1-3-12-9-14-17(10-16(12)20-2)21-11-15(18(14)19)13-7-5-4-6-8-13/h4-8,11-12,14,16-17H,3,9-10H2,1-2H3
InChIKeyBBZCXTGKWNJHEB-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 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78208169) is 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCC1CC2C(=O)C(c3ccccc3)=COC2CC1OC.
What is the InChIKey of 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is BBZCXTGKWNJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-12-9-14-17(10-16(12)20-2)21-11-15(18(14)19)13-7-5-4-6-8-13/h4-8,11-12,14,16-17H,3,9-10H2,1-2H3.
What are the key properties of 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
6-ethyl-7-methoxy-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 6-ethyl-7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78208169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).