3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one

C28H26O10 — CID 127027411

About 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one

3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one (PubChem CID 127027411) has the molecular formula C28H26O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one.

Molecular Properties

• Compound Name: 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one
• PubChem CID: 127027411
• Molecular Formula: C28H26O10
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.15
• IUPAC Name: 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one
• SMILES: CCCOc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)OC(c3ccc(O)c(OC)c3)C(CO)O4)oc2c1
• InChI: InChI=1S/C28H26O10/c1-3-8-35-16-11-18(31)24-22(12-16)38-28(26(33)25(24)32)15-5-7-19-21(10-15)37-27(23(13-29)36-19)14-4-6-17(30)20(9-14)34-2/h4-7,9-12,23,27,29-31,33H,3,8,13H2,1-2H3
• InChIKey: YZNWCDWAMZRXNL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one?

The IUPAC name of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one (CID 127027411) is 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one.

What is the SMILES notation for 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one?

The canonical SMILES for 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one is CCCOc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)OC(c3ccc(O)c(OC)c3)C(CO)O4)oc2c1.

What is the InChIKey of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one?

The InChIKey is YZNWCDWAMZRXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O10/c1-3-8-35-16-11-18(31)24-22(12-16)38-28(26(33)25(24)32)15-5-7-19-21(10-15)37-27(23(13-29)36-19)14-4-6-17(30)20(9-14)34-2/h4-7,9-12,23,27,29-31,33H,3,8,13H2,1-2H3.

What are the key properties of 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one?

3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one has a molecular weight of 522.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one is sourced from PubChem (CID 127027411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).