[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate

C25H26O6 — CID 78222276

IUPAC[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(Oc4cc(C)ccc4C)=COC3C2)cc1
InChIInChI=1S/C25H26O6/c1-15-4-5-16(2)21(12-15)31-23-14-29-22-13-19(10-11-20(22)24(23)26)30-25(27)17-6-8-18(28-3)9-7-17/h4-9,12,14,19-20,22H,10-11,13H2,1-3H3
InChIKeySDBWTEBEYIBRKB-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.53
Rot. Bonds5

About [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate

[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate (PubChem CID 78222276) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
PubChem CID78222276
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(Oc4cc(C)ccc4C)=COC3C2)cc1
InChIInChI=1S/C25H26O6/c1-15-4-5-16(2)21(12-15)31-23-14-29-22-13-19(10-11-20(22)24(23)26)30-25(27)17-6-8-18(28-3)9-7-17/h4-9,12,14,19-20,22H,10-11,13H2,1-3H3
InChIKeySDBWTEBEYIBRKB-UHFFFAOYSA-N
XLogP4.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate (CID 78222276) is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The canonical SMILES for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2CCC3C(=O)C(Oc4cc(C)ccc4C)=COC3C2)cc1.
What is the InChIKey of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The InChIKey is SDBWTEBEYIBRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-15-4-5-16(2)21(12-15)31-23-14-29-22-13-19(10-11-20(22)24(23)26)30-25(27)17-6-8-18(28-3)9-7-17/h4-9,12,14,19-20,22H,10-11,13H2,1-3H3.
What are the key properties of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate has a molecular weight of 422.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 78222276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).