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

C32H32O7 — CID 96544566

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

(4S,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544566) has the molecular formula C32H32O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is (4S,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544566
• Molecular Formula: C32H32O7
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.21
• IUPAC Name: (4S,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c2ccccc12
• InChI: InChI=1S/C32H32O7/c1-19-9-8-12-21(33)11-5-3-4-10-20-17-27-30(31(35)29(20)32(36)38-19)25(18-28(34)39-27)23-15-16-26(37-2)24-14-7-6-13-22(23)24/h4,6-7,10,13-17,19,25,35H,3,5,8-9,11-12,18H2,1-2H3/t19-,25-/m0/s1
• InChIKey: ZHIXGGYXRAFOHY-DFBJGRDBSA-N
• XLogP: 6.48
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.48
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,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544566) is (4S,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c2ccccc12.

What is the InChIKey of (4S,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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 ZHIXGGYXRAFOHY-DFBJGRDBSA-N. The full InChI is InChI=1S/C32H32O7/c1-19-9-8-12-21(33)11-5-3-4-10-20-17-27-30(31(35)29(20)32(36)38-19)25(18-28(34)39-27)23-15-16-26(37-2)24-14-7-6-13-22(23)24/h4,6-7,10,13-17,19,25,35H,3,5,8-9,11-12,18H2,1-2H3/t19-,25-/m0/s1.

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

(4S,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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 528.60 g/mol, XLogP of 6.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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 96544566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).