(4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C31H30O7 — CID 71827492

About (4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71827492) has the molecular formula C31H30O7 and a molecular weight of 514.57 g/mol. Its IUPAC name is (4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-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-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 71827492
• Molecular Formula: C31H30O7
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.20
• IUPAC Name: (4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)C(c1ccc(-c2ccccc2)o1)CC(=O)O3
• InChI: InChI=1S/C31H30O7/c1-19-9-8-14-22(32)13-7-3-6-12-21-17-26-29(30(34)28(21)31(35)36-19)23(18-27(33)38-26)25-16-15-24(37-25)20-10-4-2-5-11-20/h2,4-6,10-12,15-17,19,23,34H,3,7-9,13-14,18H2,1H3/t19-,23?/m0/s1
• InChIKey: VLXUIGXOVLBJAX-HSTJUUNISA-N
• XLogP: 6.57
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
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)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-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-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71827492) is (4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-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-4-methyl-20-(5-phenylfuran-2-yl)-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-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)C(c1ccc(-c2ccccc2)o1)CC(=O)O3.

What is the InChIKey of (4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is VLXUIGXOVLBJAX-HSTJUUNISA-N. The full InChI is InChI=1S/C31H30O7/c1-19-9-8-14-22(32)13-7-3-6-12-21-17-26-29(30(34)28(21)31(35)36-19)23(18-27(33)38-26)25-16-15-24(37-25)20-10-4-2-5-11-20/h2,4-6,10-12,15-17,19,23,34H,3,7-9,13-14,18H2,1H3/t19-,23?/m0/s1.

What are the key properties of (4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

(4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-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 514.57 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-22-hydroxy-4-methyl-20-(5-phenylfuran-2-yl)-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 71827492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).