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

C16H18O5 — CID 78386928

IUPAC7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(O)CCC3C2=O)cc1
InChIInChI=1S/C16H18O5/c1-19-11-3-5-12(6-4-11)21-15-9-20-14-8-10(17)2-7-13(14)16(15)18/h3-6,9-10,13-14,17H,2,7-8H2,1H3
InChIKeyYLTZRZQFIVOATF-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.04
Rot. Bonds3

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

7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78386928) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78386928
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(O)CCC3C2=O)cc1
InChIInChI=1S/C16H18O5/c1-19-11-3-5-12(6-4-11)21-15-9-20-14-8-10(17)2-7-13(14)16(15)18/h3-6,9-10,13-14,17H,2,7-8H2,1H3
InChIKeyYLTZRZQFIVOATF-UHFFFAOYSA-N
XLogP2.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78209350
7-methoxy-3-(4-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205576
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78226077
3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78208129
3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78222535
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78222077
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78204442
propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate
CID 78246522
methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
CID 78226097
3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78389233

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78386928) is 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(OC2=COC3CC(O)CCC3C2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is YLTZRZQFIVOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-19-11-3-5-12(6-4-11)21-15-9-20-14-8-10(17)2-7-13(14)16(15)18/h3-6,9-10,13-14,17H,2,7-8H2,1H3.
What are the key properties of 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 290.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78386928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).