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

C26H35NO8 — CID 118083430

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

8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (PubChem CID 118083430) has the molecular formula C26H35NO8 and a molecular weight of 489.57 g/mol. Its IUPAC name is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione.

Molecular Properties

• Compound Name: 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
• PubChem CID: 118083430
• Molecular Formula: C26H35NO8
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.24
• IUPAC Name: 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
• SMILES: CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C(=O)CN3CCOCC3)c2C1
• InChI: InChI=1S/C26H35NO8/c1-16(30)10-23(32)21(15-29)18(4-7-28)11-17-12-20-19(2-3-22(31)26(20)24(33)13-17)25(34)14-27-5-8-35-9-6-27/h2-3,17-18,21,28-29,31H,4-15H2,1H3
• InChIKey: FAARFSLKGGYZNM-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 141.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (CID 118083430) is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione.

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

The canonical SMILES for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C(=O)CN3CCOCC3)c2C1.

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

The InChIKey is FAARFSLKGGYZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO8/c1-16(30)10-23(32)21(15-29)18(4-7-28)11-17-12-20-19(2-3-22(31)26(20)24(33)13-17)25(34)14-27-5-8-35-9-6-27/h2-3,17-18,21,28-29,31H,4-15H2,1H3.

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

8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione has a molecular weight of 489.57 g/mol, XLogP of 1.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(2-morpholin-4-ylacetyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is sourced from PubChem (CID 118083430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).