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

C31H30O6 — CID 75464625

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

(4S,12E)-22-hydroxy-4-methyl-20-naphthalen-1-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 75464625) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is (4S,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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,12E)-22-hydroxy-4-methyl-20-naphthalen-1-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 75464625
• Molecular Formula: C31H30O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.20
• IUPAC Name: (4S,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)C(c1cccc2ccccc12)CC(=O)O3
• InChI: InChI=1S/C31H30O6/c1-19-9-7-14-22(32)13-4-2-3-11-21-17-26-29(30(34)28(21)31(35)36-19)25(18-27(33)37-26)24-16-8-12-20-10-5-6-15-23(20)24/h3,5-6,8,10-12,15-17,19,25,34H,2,4,7,9,13-14,18H2,1H3/b11-3+/t19-,25?/m0/s1
• InChIKey: BAIGPTHTFBKKCQ-FDGLIQBESA-N
• XLogP: 6.47
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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,12E)-22-hydroxy-4-methyl-20-naphthalen-1-yl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 75464625) is (4S,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)C(c1cccc2ccccc12)CC(=O)O3.

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

The InChIKey is BAIGPTHTFBKKCQ-FDGLIQBESA-N. The full InChI is InChI=1S/C31H30O6/c1-19-9-7-14-22(32)13-4-2-3-11-21-17-26-29(30(34)28(21)31(35)36-19)25(18-27(33)37-26)24-16-8-12-20-10-5-6-15-23(20)24/h3,5-6,8,10-12,15-17,19,25,34H,2,4,7,9,13-14,18H2,1H3/b11-3+/t19-,25?/m0/s1.

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

(4S,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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 498.58 g/mol, XLogP of 6.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12E)-22-hydroxy-4-methyl-20-naphthalen-1-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 75464625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).