7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one

C33H32O10 — CID 44544411

About 7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one

7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one (PubChem CID 44544411) has the molecular formula C33H32O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is 7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one
• PubChem CID: 44544411
• Molecular Formula: C33H32O10
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.20
• IUPAC Name: 7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one
• SMILES: C=CCCOc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)OC(c3ccc(OCCC=C)c(OC)c3)C(CO)O4)oc2c1
• InChI: InChI=1S/C33H32O10/c1-4-6-12-39-21-16-22(35)29-27(17-21)43-33(31(37)30(29)36)20-9-11-24-26(15-20)42-32(28(18-34)41-24)19-8-10-23(25(14-19)38-3)40-13-7-5-2/h4-5,8-11,14-17,28,32,34-35,37H,1-2,6-7,12-13,18H2,3H3
• InChIKey: JGWZSZSEHHNPCR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one (CID 44544411) is 7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one.

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

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

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

The InChIKey is JGWZSZSEHHNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O10/c1-4-6-12-39-21-16-22(35)29-27(17-21)43-33(31(37)30(29)36)20-9-11-24-26(15-20)42-32(28(18-34)41-24)19-8-10-23(25(14-19)38-3)40-13-7-5-2/h4-5,8-11,14-17,28,32,34-35,37H,1-2,6-7,12-13,18H2,3H3.

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

7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one has a molecular weight of 588.61 g/mol, XLogP of 5.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-3-enoxy-2-[3-(4-but-3-enoxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxychromen-4-one is sourced from PubChem (CID 44544411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).