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

C29H32O9 — CID 71827467

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

(4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71827467) has the molecular formula C29H32O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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: (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 71827467
• Molecular Formula: C29H32O9
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.20
• IUPAC Name: (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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)O[C@@H](C)CCCC(=O)CCCC=C4)cc(OC)c1O
• InChI: InChI=1S/C29H32O9/c1-16-8-7-11-19(30)10-6-4-5-9-17-12-21-26(28(33)25(17)29(34)37-16)20(15-24(31)38-21)18-13-22(35-2)27(32)23(14-18)36-3/h5,9,12-14,16,20,32-33H,4,6-8,10-11,15H2,1-3H3/t16-,20?/m0/s1
• InChIKey: WGJOSLQQHQYNBP-DJZRFWRSSA-N
• XLogP: 5.04
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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 (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71827467) is (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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 (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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 (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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)O[C@@H](C)CCCC(=O)CCCC=C4)cc(OC)c1O.

What is the InChIKey of (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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 WGJOSLQQHQYNBP-DJZRFWRSSA-N. The full InChI is InChI=1S/C29H32O9/c1-16-8-7-11-19(30)10-6-4-5-9-17-12-21-26(28(33)25(17)29(34)37-16)20(15-24(31)38-21)18-13-22(35-2)27(32)23(14-18)36-3/h5,9,12-14,16,20,32-33H,4,6-8,10-11,15H2,1-3H3/t16-,20?/m0/s1.

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

(4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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 524.57 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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 71827467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).