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

C32H36O10 — CID 127027402

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

(2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one (PubChem CID 127027402) has the molecular formula C32H36O10 and a molecular weight of 580.63 g/mol. Its IUPAC name is (2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 127027402
• Molecular Formula: C32H36O10
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.23
• IUPAC Name: (2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• SMILES: CCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)OC(c1ccc(O)c(OC)c1)C(CO)O3)[C@@H](O)C2=O
• InChI: InChI=1S/C32H36O10/c1-3-4-5-6-7-12-39-20-15-22(35)28-26(16-20)42-32(30(37)29(28)36)19-9-11-23-25(14-19)41-31(27(17-33)40-23)18-8-10-21(34)24(13-18)38-2/h8-11,13-16,27,30-35,37H,3-7,12,17H2,1-2H3/t27?,30-,31?,32+/m0/s1
• InChIKey: VIDIHKFKIQDZIJ-RBIPZIAJSA-N
• XLogP: 5.01
• TPSA: 144.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one (CID 127027402) is (2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one is CCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)OC(c1ccc(O)c(OC)c1)C(CO)O3)[C@@H](O)C2=O.

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

The InChIKey is VIDIHKFKIQDZIJ-RBIPZIAJSA-N. The full InChI is InChI=1S/C32H36O10/c1-3-4-5-6-7-12-39-20-15-22(35)28-26(16-20)42-32(30(37)29(28)36)19-9-11-23-25(14-19)41-31(27(17-33)40-23)18-8-10-21(34)24(13-18)38-2/h8-11,13-16,27,30-35,37H,3-7,12,17H2,1-2H3/t27?,30-,31?,32+/m0/s1.

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

(2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one has a molecular weight of 580.63 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-7-heptoxy-3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 127027402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).