(4S,20S)-22-methoxy-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

C31H34O9 — CID 96544562

About (4S,20S)-22-methoxy-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

(4S,20S)-22-methoxy-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 96544562) has the molecular formula C31H34O9 and a molecular weight of 550.60 g/mol. Its IUPAC name is (4S,20S)-22-methoxy-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: (4S,20S)-22-methoxy-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: 96544562
• Molecular Formula: C31H34O9
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.22
• IUPAC Name: (4S,20S)-22-methoxy-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([C@@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc2c1OCCO2
• InChI: InChI=1S/C31H34O9/c1-18-8-7-11-21(32)10-6-4-5-9-19-14-23-28(30(36-3)27(19)31(34)39-18)22(17-26(33)40-23)20-15-24(35-2)29-25(16-20)37-12-13-38-29/h5,9,14-16,18,22H,4,6-8,10-13,17H2,1-3H3/t18-,22-/m0/s1
• InChIKey: WTALHYKGNDMTIW-AVRDEDQJSA-N
• XLogP: 5.40
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
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,20S)-22-methoxy-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 (4S,20S)-22-methoxy-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 96544562) is (4S,20S)-22-methoxy-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 (4S,20S)-22-methoxy-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 (4S,20S)-22-methoxy-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([C@@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc2c1OCCO2.

What is the InChIKey of (4S,20S)-22-methoxy-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 WTALHYKGNDMTIW-AVRDEDQJSA-N. The full InChI is InChI=1S/C31H34O9/c1-18-8-7-11-21(32)10-6-4-5-9-19-14-23-28(30(36-3)27(19)31(34)39-18)22(17-26(33)40-23)20-15-24(35-2)29-25(16-20)37-12-13-38-29/h5,9,14-16,18,22H,4,6-8,10-13,17H2,1-3H3/t18-,22-/m0/s1.

What are the key properties of (4S,20S)-22-methoxy-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?

(4S,20S)-22-methoxy-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 550.60 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-22-methoxy-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 96544562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).