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

C29H32O7 — CID 71754432

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

(4S,12E)-22-methoxy-20-(2-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71754432) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is (4S,12E)-22-methoxy-20-(2-methoxyphenyl)-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)-22-methoxy-20-(2-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 71754432
• Molecular Formula: C29H32O7
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.21
• IUPAC Name: (4S,12E)-22-methoxy-20-(2-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1ccccc1C1CC(=O)Oc2cc3c(c(OC)c21)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3
• InChI: InChI=1S/C29H32O7/c1-18-10-9-13-20(30)12-6-4-5-11-19-16-24-27(28(34-3)26(19)29(32)35-18)22(17-25(31)36-24)21-14-7-8-15-23(21)33-2/h5,7-8,11,14-16,18,22H,4,6,9-10,12-13,17H2,1-3H3/b11-5+/t18-,22?/m0/s1
• InChIKey: MXWBUYXEGQEVJQ-XAQRQLDISA-N
• XLogP: 5.63
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12E)-22-methoxy-20-(2-methoxyphenyl)-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)-22-methoxy-20-(2-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71754432) is (4S,12E)-22-methoxy-20-(2-methoxyphenyl)-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)-22-methoxy-20-(2-methoxyphenyl)-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)-22-methoxy-20-(2-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1ccccc1C1CC(=O)Oc2cc3c(c(OC)c21)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3.

What is the InChIKey of (4S,12E)-22-methoxy-20-(2-methoxyphenyl)-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 MXWBUYXEGQEVJQ-XAQRQLDISA-N. The full InChI is InChI=1S/C29H32O7/c1-18-10-9-13-20(30)12-6-4-5-11-19-16-24-27(28(34-3)26(19)29(32)35-18)22(17-25(31)36-24)21-14-7-8-15-23(21)33-2/h5,7-8,11,14-16,18,22H,4,6,9-10,12-13,17H2,1-3H3/b11-5+/t18-,22?/m0/s1.

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

(4S,12E)-22-methoxy-20-(2-methoxyphenyl)-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 492.57 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12E)-22-methoxy-20-(2-methoxyphenyl)-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 71754432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).