methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate

C34H34O9 — CID 71827427

About methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate

methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate (PubChem CID 71827427) has the molecular formula C34H34O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate
• PubChem CID: 71827427
• Molecular Formula: C34H34O9
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.22
• IUPAC Name: methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C3CC(=O)Oc4cc5c(c(OC)c43)C(=O)O[C@@H](C)CCCC(=O)CCCC=C5)o2)cc1
• InChI: InChI=1S/C34H34O9/c1-20-8-7-11-24(35)10-6-4-5-9-23-18-28-31(32(39-2)30(23)34(38)41-20)25(19-29(36)43-28)27-17-16-26(42-27)21-12-14-22(15-13-21)33(37)40-3/h5,9,12-18,20,25H,4,6-8,10-11,19H2,1-3H3/t20-,25?/m0/s1
• InChIKey: GMADKHGVOPWNPI-JINQPTGOSA-N
• XLogP: 6.66
• TPSA: 118.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	6.66
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 methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate (CID 71827427) is methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3CC(=O)Oc4cc5c(c(OC)c43)C(=O)O[C@@H](C)CCCC(=O)CCCC=C5)o2)cc1.

What is the InChIKey of methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate?

The InChIKey is GMADKHGVOPWNPI-JINQPTGOSA-N. The full InChI is InChI=1S/C34H34O9/c1-20-8-7-11-24(35)10-6-4-5-9-23-18-28-31(32(39-2)30(23)34(38)41-20)25(19-29(36)43-28)27-17-16-26(42-27)21-12-14-22(15-13-21)33(37)40-3/h5,9,12-18,20,25H,4,6-8,10-11,19H2,1-3H3/t20-,25?/m0/s1.

What are the key properties of methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate?

methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate has a molecular weight of 586.64 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(4S)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl]benzoate is sourced from PubChem (CID 71827427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).