(4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C30H34O9 — CID 96544184

About (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544184) has the molecular formula C30H34O9 and a molecular weight of 538.59 g/mol. Its IUPAC name is (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

• Compound Name: (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544184
• Molecular Formula: C30H34O9
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.22
• IUPAC Name: (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1cc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc(OC)c1OC
• InChI: InChI=1S/C30H34O9/c1-17-9-8-12-20(31)11-7-5-6-10-18-13-22-27(28(33)26(18)30(34)38-17)21(16-25(32)39-22)19-14-23(35-2)29(37-4)24(15-19)36-3/h6,10,13-15,17,21,33H,5,7-9,11-12,16H2,1-4H3/t17-,21+/m0/s1
• InChIKey: QMLCJALFRIQKMK-LAUBAEHRSA-N
• XLogP: 5.34
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	5.34
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 (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The IUPAC name of (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544184) is (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-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 (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The canonical SMILES for (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1cc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc(OC)c1OC.

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

The InChIKey is QMLCJALFRIQKMK-LAUBAEHRSA-N. The full InChI is InChI=1S/C30H34O9/c1-17-9-8-12-20(31)11-7-5-6-10-18-13-22-27(28(33)26(18)30(34)38-17)21(16-25(32)39-22)19-14-23(35-2)29(37-4)24(15-19)36-3/h6,10,13-15,17,21,33H,5,7-9,11-12,16H2,1-4H3/t17-,21+/m0/s1.

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

(4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-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 538.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20R)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-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 96544184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).