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

C29H30O8 — CID 75464603

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

methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate (PubChem CID 75464603) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate
• PubChem CID: 75464603
• Molecular Formula: C29H30O8
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.19
• IUPAC Name: methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate
• SMILES: COC(=O)c1ccc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1
• InChI: InChI=1S/C29H30O8/c1-17-7-6-10-21(30)9-5-3-4-8-20-15-23-26(27(32)25(20)29(34)36-17)22(16-24(31)37-23)18-11-13-19(14-12-18)28(33)35-2/h4,8,11-15,17,22,32H,3,5-7,9-10,16H2,1-2H3/b8-4+/t17-,22?/m0/s1
• InChIKey: PPTKLYXZYIJXTH-PHQSIDIBSA-N
• XLogP: 5.10
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• 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	5.10
H-Bond Donors ≤ 5	1
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 methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate?

The IUPAC name of methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate (CID 75464603) is methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate.

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

The canonical SMILES for methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate is COC(=O)c1ccc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1.

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

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

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

methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate has a molecular weight of 506.55 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(4S,12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]benzoate is sourced from PubChem (CID 75464603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).