6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione

C30H39NO6 — CID 159488363

About 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione

6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (PubChem CID 159488363) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione.

Molecular Properties

• Compound Name: 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
• PubChem CID: 159488363
• Molecular Formula: C30H39NO6
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.28
• IUPAC Name: 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
• SMILES: CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)c(CCc3ccccc3)cc(N(C)C)c2C1
• InChI: InChI=1S/C30H39NO6/c1-19(34)13-27(35)25(18-33)22(11-12-32)14-21-15-24-26(31(2)3)17-23(30(37)29(24)28(36)16-21)10-9-20-7-5-4-6-8-20/h4-8,17,21-22,25,32-33,37H,9-16,18H2,1-3H3
• InChIKey: YRJSMPKKQMHOFZ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

The IUPAC name of 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (CID 159488363) is 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione.

What is the SMILES notation for 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

The canonical SMILES for 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)c(CCc3ccccc3)cc(N(C)C)c2C1.

What is the InChIKey of 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

The InChIKey is YRJSMPKKQMHOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO6/c1-19(34)13-27(35)25(18-33)22(11-12-32)14-21-15-24-26(31(2)3)17-23(30(37)29(24)28(36)16-21)10-9-20-7-5-4-6-8-20/h4-8,17,21-22,25,32-33,37H,9-16,18H2,1-3H3.

What are the key properties of 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione has a molecular weight of 509.64 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-(2-phenylethyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione is sourced from PubChem (CID 159488363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).