(4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C28H30O8 — CID 96544687

About (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544687) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-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: (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544687
• Molecular Formula: C28H30O8
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.19
• IUPAC Name: (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1O
• InChI: InChI=1S/C28H30O8/c1-16-7-6-10-19(29)9-5-3-4-8-18-14-23-26(27(32)25(18)28(33)35-16)20(15-24(31)36-23)17-11-12-22(34-2)21(30)13-17/h4,8,11-14,16,20,30,32H,3,5-7,9-10,15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: VCMBEXOPWDHANP-OXQOHEQNSA-N
• XLogP: 5.03
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-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 (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544687) is (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-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 (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-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 (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1O.

What is the InChIKey of (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-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 VCMBEXOPWDHANP-OXQOHEQNSA-N. The full InChI is InChI=1S/C28H30O8/c1-16-7-6-10-19(29)9-5-3-4-8-18-14-23-26(27(32)25(18)28(33)35-16)20(15-24(31)36-23)17-11-12-22(34-2)21(30)13-17/h4,8,11-14,16,20,30,32H,3,5-7,9-10,15H2,1-2H3/t16-,20-/m1/s1.

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

(4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-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 494.54 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,20R)-22-hydroxy-20-(3-hydroxy-4-methoxyphenyl)-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 96544687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).