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

C32H38O8 — CID 71827483

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

(4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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 71827483) has the molecular formula C32H38O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is (4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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: 71827483
• Molecular Formula: C32H38O8
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.26
• IUPAC Name: (4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1cccc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c1OCC(C)C
• InChI: InChI=1S/C32H38O8/c1-19(2)18-38-31-23(14-9-15-25(31)37-4)24-17-27(34)40-26-16-21-11-6-5-7-12-22(33)13-8-10-20(3)39-32(36)28(21)30(35)29(24)26/h6,9,11,14-16,19-20,24,35H,5,7-8,10,12-13,17-18H2,1-4H3/t20-,24?/m0/s1
• InChIKey: VFBNSYXOFDDVHW-QHELBMECSA-N
• XLogP: 6.36
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	6.36
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 (4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71827483) is (4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1cccc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c1OCC(C)C.

What is the InChIKey of (4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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 VFBNSYXOFDDVHW-QHELBMECSA-N. The full InChI is InChI=1S/C32H38O8/c1-19(2)18-38-31-23(14-9-15-25(31)37-4)24-17-27(34)40-26-16-21-11-6-5-7-12-22(33)13-8-10-20(3)39-32(36)28(21)30(35)29(24)26/h6,9,11,14-16,19-20,24,35H,5,7-8,10,12-13,17-18H2,1-4H3/t20-,24?/m0/s1.

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

(4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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 550.65 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)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 71827483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).