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

C29H30O8 — CID 96544605

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

(4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544605) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is (4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-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,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544605
• Molecular Formula: C29H30O8
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.19
• IUPAC Name: (4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1c2c(cc3c1[C@@H](c1ccc4c(c1)OCO4)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O
• InChI: InChI=1S/C29H30O8/c1-17-7-6-10-20(30)9-5-3-4-8-19-14-24-27(28(33-2)26(19)29(32)36-17)21(15-25(31)37-24)18-11-12-22-23(13-18)35-16-34-22/h4,8,11-14,17,21H,3,5-7,9-10,15-16H2,1-2H3/b8-4+/t17-,21+/m0/s1
• InChIKey: RATAOJLOWRVVRU-LIEUZMQSSA-N
• XLogP: 5.35
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
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 (4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-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,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544605) is (4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-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,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-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,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1c2c(cc3c1[C@@H](c1ccc4c(c1)OCO4)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O.

What is the InChIKey of (4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-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 RATAOJLOWRVVRU-LIEUZMQSSA-N. The full InChI is InChI=1S/C29H30O8/c1-17-7-6-10-20(30)9-5-3-4-8-19-14-24-27(28(33-2)26(19)29(32)36-17)21(15-25(31)37-24)18-11-12-22-23(13-18)35-16-34-22/h4,8,11-14,17,21H,3,5-7,9-10,15-16H2,1-2H3/b8-4+/t17-,21+/m0/s1.

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

(4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-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 506.55 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12E,20R)-20-(1,3-benzodioxol-5-yl)-22-methoxy-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 96544605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).