methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C27H22O8 — CID 97424441

About methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 97424441) has the molecular formula C27H22O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
• PubChem CID: 97424441
• Molecular Formula: C27H22O8
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.13
• IUPAC Name: methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
• SMILES: COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C27H22O8/c1-32-24(31)12-17(16-7-8-21-23(11-16)34-10-9-33-21)25-18(28)13-19(29)26-20(30)14-22(35-27(25)26)15-5-3-2-4-6-15/h2-8,11,13-14,17,28-29H,9-10,12H2,1H3/t17-/m1/s1
• InChIKey: MGDHKUUZYUOEDK-QGZVFWFLSA-N
• XLogP: 4.34
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The IUPAC name of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 97424441) is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

What is the SMILES notation for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The canonical SMILES for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.

What is the InChIKey of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The InChIKey is MGDHKUUZYUOEDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22O8/c1-32-24(31)12-17(16-7-8-21-23(11-16)34-10-9-33-21)25-18(28)13-19(29)26-20(30)14-22(35-27(25)26)15-5-3-2-4-6-15/h2-8,11,13-14,17,28-29H,9-10,12H2,1H3/t17-/m1/s1.

What are the key properties of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 474.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 97424441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).