methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate

C26H28O6 — CID 78222558

IUPACmethyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC2CCC3C(=O)C(Oc4cc(C)cc(C)c4)=COC3C2)cc1
InChIInChI=1S/C26H28O6/c1-16-10-17(2)12-21(11-16)32-24-15-31-23-13-20(8-9-22(23)25(24)27)30-14-18-4-6-19(7-5-18)26(28)29-3/h4-7,10-12,15,20,22-23H,8-9,13-14H2,1-3H3
InChIKeyOBZKOBMBGYDRCW-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.66
Rot. Bonds6

About methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate

methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate (PubChem CID 78222558) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate
PubChem CID78222558
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Namemethyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC2CCC3C(=O)C(Oc4cc(C)cc(C)c4)=COC3C2)cc1
InChIInChI=1S/C26H28O6/c1-16-10-17(2)12-21(11-16)32-24-15-31-23-13-20(8-9-22(23)25(24)27)30-14-18-4-6-19(7-5-18)26(28)29-3/h4-7,10-12,15,20,22-23H,8-9,13-14H2,1-3H3
InChIKeyOBZKOBMBGYDRCW-UHFFFAOYSA-N
XLogP4.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
CID 78226097
7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237705
3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78203726
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78204442
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate
CID 78293244
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
CID 78237885
7-methoxy-3-(4-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205576
3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237826
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78222343
3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78209350
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
CID 78237804
benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222278

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate (CID 78222558) is methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate is COC(=O)c1ccc(COC2CCC3C(=O)C(Oc4cc(C)cc(C)c4)=COC3C2)cc1.
What is the InChIKey of methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate?
The InChIKey is OBZKOBMBGYDRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-16-10-17(2)12-21(11-16)32-24-15-31-23-13-20(8-9-22(23)25(24)27)30-14-18-4-6-19(7-5-18)26(28)29-3/h4-7,10-12,15,20,22-23H,8-9,13-14H2,1-3H3.
What are the key properties of methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate?
methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate has a molecular weight of 436.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 78222558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).