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

C24H24O7 — CID 78236563

IUPAC[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
SMILESCOc1ccc(OC2=COC3CC(OC(=O)c4cccc(OC)c4)CCC3C2=O)cc1
InChIInChI=1S/C24H24O7/c1-27-16-6-8-17(9-7-16)30-22-14-29-21-13-19(10-11-20(21)23(22)25)31-24(26)15-4-3-5-18(12-15)28-2/h3-9,12,14,19-21H,10-11,13H2,1-2H3
InChIKeyDXTITFVCYNTYFW-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.92
Rot. Bonds6

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

[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate (PubChem CID 78236563) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
PubChem CID78236563
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
SMILESCOc1ccc(OC2=COC3CC(OC(=O)c4cccc(OC)c4)CCC3C2=O)cc1
InChIInChI=1S/C24H24O7/c1-27-16-6-8-17(9-7-16)30-22-14-29-21-13-19(10-11-20(21)23(22)25)31-24(26)15-4-3-5-18(12-15)28-2/h3-9,12,14,19-21H,10-11,13H2,1-2H3
InChIKeyDXTITFVCYNTYFW-UHFFFAOYSA-N
XLogP3.92
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate (CID 78236563) is [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate is COc1ccc(OC2=COC3CC(OC(=O)c4cccc(OC)c4)CCC3C2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
The InChIKey is DXTITFVCYNTYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7/c1-27-16-6-8-17(9-7-16)30-22-14-29-21-13-19(10-11-20(21)23(22)25)31-24(26)15-4-3-5-18(12-15)28-2/h3-9,12,14,19-21H,10-11,13H2,1-2H3.
What are the key properties of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate?
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate has a molecular weight of 424.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 78236563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).