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

C33H38O8 — CID 96544792

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

(4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544792) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is (4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544792
• Molecular Formula: C33H38O8
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.26
• IUPAC Name: (4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1OC
• InChI: InChI=1S/C33H38O8/c1-20(2)19-39-26-15-14-22(16-27(26)37-4)25-18-29(35)41-28-17-23-11-7-6-8-12-24(34)13-9-10-21(3)40-33(36)30(23)32(38-5)31(25)28/h7,11,14-17,21,25H,1,6,8-10,12-13,18-19H2,2-5H3/t21-,25+/m0/s1
• InChIKey: RCGXLXCDPDRLSJ-SQJMNOBHSA-N
• XLogP: 6.58
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544792) is (4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1OC.

What is the InChIKey of (4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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 RCGXLXCDPDRLSJ-SQJMNOBHSA-N. The full InChI is InChI=1S/C33H38O8/c1-20(2)19-39-26-15-14-22(16-27(26)37-4)25-18-29(35)41-28-17-23-11-7-6-8-12-24(34)13-9-10-21(3)40-33(36)30(23)32(38-5)31(25)28/h7,11,14-17,21,25H,1,6,8-10,12-13,18-19H2,2-5H3/t21-,25+/m0/s1.

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

(4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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 562.66 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20R)-22-methoxy-20-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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 96544792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).