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

C26H28O7 — CID 78221899

IUPAC[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(Oc4cc(C)cc(C)c4)=COC3C2)cc1OC
InChIInChI=1S/C26H28O7/c1-15-9-16(2)11-19(10-15)32-24-14-31-22-13-18(6-7-20(22)25(24)27)33-26(28)17-5-8-21(29-3)23(12-17)30-4/h5,8-12,14,18,20,22H,6-7,13H2,1-4H3
InChIKeyBSTADHFRHPSBAA-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.53
Rot. Bonds6

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

[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate (PubChem CID 78221899) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
PubChem CID78221899
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(Oc4cc(C)cc(C)c4)=COC3C2)cc1OC
InChIInChI=1S/C26H28O7/c1-15-9-16(2)11-19(10-15)32-24-14-31-22-13-18(6-7-20(22)25(24)27)33-26(28)17-5-8-21(29-3)23(12-17)30-4/h5,8-12,14,18,20,22H,6-7,13H2,1-4H3
InChIKeyBSTADHFRHPSBAA-UHFFFAOYSA-N
XLogP4.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate (CID 78221899) is [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC2CCC3C(=O)C(Oc4cc(C)cc(C)c4)=COC3C2)cc1OC.
What is the InChIKey of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate?
The InChIKey is BSTADHFRHPSBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7/c1-15-9-16(2)11-19(10-15)32-24-14-31-22-13-18(6-7-20(22)25(24)27)33-26(28)17-5-8-21(29-3)23(12-17)30-4/h5,8-12,14,18,20,22H,6-7,13H2,1-4H3.
What are the key properties of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate?
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate has a molecular weight of 452.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 78221899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).