propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate

C20H24O6 — CID 78246522

IUPACpropyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate
SMILESCCCOC(=O)c1ccc(OC2=COC3CC(OC)CCC3C2=O)cc1
InChIInChI=1S/C20H24O6/c1-3-10-24-20(22)13-4-6-14(7-5-13)26-18-12-25-17-11-15(23-2)8-9-16(17)19(18)21/h4-7,12,15-17H,3,8-11H2,1-2H3
InChIKeyKSTJYNUBSRZKIO-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.26
Rot. Bonds6

About propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate

propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate (PubChem CID 78246522) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate
PubChem CID78246522
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Namepropyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate
SMILESCCCOC(=O)c1ccc(OC2=COC3CC(OC)CCC3C2=O)cc1
InChIInChI=1S/C20H24O6/c1-3-10-24-20(22)13-4-6-14(7-5-13)26-18-12-25-17-11-15(23-2)8-9-16(17)19(18)21/h4-7,12,15-17H,3,8-11H2,1-2H3
InChIKeyKSTJYNUBSRZKIO-UHFFFAOYSA-N
XLogP3.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

7-methoxy-3-(4-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205576
3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78208129
methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
CID 78226097
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78204442
3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237826
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
CID 78237885
ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
CID 78237666
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate
CID 78222558
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73402592
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate?
The IUPAC name of propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate (CID 78246522) is propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate.
What is the SMILES notation for propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate?
The canonical SMILES for propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate is CCCOC(=O)c1ccc(OC2=COC3CC(OC)CCC3C2=O)cc1.
What is the InChIKey of propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate?
The InChIKey is KSTJYNUBSRZKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-3-10-24-20(22)13-4-6-14(7-5-13)26-18-12-25-17-11-15(23-2)8-9-16(17)19(18)21/h4-7,12,15-17H,3,8-11H2,1-2H3.
What are the key properties of propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate?
propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate has a molecular weight of 360.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate is sourced from PubChem (CID 78246522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).