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

C25H26O7 — CID 78236561

IUPAC[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2CCC3C(=O)C(c4ccc(OC)c(OC)c4)=COC3C2)c1
InChIInChI=1S/C25H26O7/c1-28-17-6-4-5-16(11-17)25(27)32-18-8-9-19-22(13-18)31-14-20(24(19)26)15-7-10-21(29-2)23(12-15)30-3/h4-7,10-12,14,18-19,22H,8-9,13H2,1-3H3
InChIKeyZKJZQJKKJJAESI-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.05
Rot. Bonds6

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

[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate (PubChem CID 78236561) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
PubChem CID78236561
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2CCC3C(=O)C(c4ccc(OC)c(OC)c4)=COC3C2)c1
InChIInChI=1S/C25H26O7/c1-28-17-6-4-5-16(11-17)25(27)32-18-8-9-19-22(13-18)31-14-20(24(19)26)15-7-10-21(29-2)23(12-15)30-3/h4-7,10-12,14,18-19,22H,8-9,13H2,1-3H3
InChIKeyZKJZQJKKJJAESI-UHFFFAOYSA-N
XLogP4.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate with MolForge

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Related Compounds

[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78236551
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 78236613
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78246462
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
CID 78221899
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 71651228
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
CID 78224357

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate (CID 78236561) is [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)OC2CCC3C(=O)C(c4ccc(OC)c(OC)c4)=COC3C2)c1.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
The InChIKey is ZKJZQJKKJJAESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-28-17-6-4-5-16(11-17)25(27)32-18-8-9-19-22(13-18)31-14-20(24(19)26)15-7-10-21(29-2)23(12-15)30-3/h4-7,10-12,14,18-19,22H,8-9,13H2,1-3H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate has a molecular weight of 438.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 78236561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).