22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C30H32O9 — CID 71831289

About 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71831289) has the molecular formula C30H32O9 and a molecular weight of 536.58 g/mol. Its IUPAC name is 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

• Compound Name: 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 71831289
• Molecular Formula: C30H32O9
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.20
• IUPAC Name: 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1cc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)OC(C)CCCC(=O)CCCC=C4)cc2c1OCCO2
• InChI: InChI=1S/C30H32O9/c1-17-7-6-10-20(31)9-5-3-4-8-18-13-22-27(28(33)26(18)30(34)38-17)21(16-25(32)39-22)19-14-23(35-2)29-24(15-19)36-11-12-37-29/h4,8,13-15,17,21,33H,3,5-7,9-12,16H2,1-2H3
• InChIKey: FBPSYIIKRBDYNL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The IUPAC name of 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71831289) is 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

What is the SMILES notation for 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The canonical SMILES for 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1cc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)OC(C)CCCC(=O)CCCC=C4)cc2c1OCCO2.

What is the InChIKey of 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is FBPSYIIKRBDYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O9/c1-17-7-6-10-20(31)9-5-3-4-8-18-13-22-27(28(33)26(18)30(34)38-17)21(16-25(32)39-22)19-14-23(35-2)29-24(15-19)36-11-12-37-29/h4,8,13-15,17,21,33H,3,5-7,9-12,16H2,1-2H3.

What are the key properties of 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione has a molecular weight of 536.58 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 22-hydroxy-20-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is sourced from PubChem (CID 71831289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).