7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide

C25H31NO6 — CID 118082959

About 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide

7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide (PubChem CID 118082959) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide.

Molecular Properties

• Compound Name: 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide
• PubChem CID: 118082959
• Molecular Formula: C25H31NO6
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.22
• IUPAC Name: 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide
• SMILES: CC1=CCC(c2ccc(O)c3c2CC(CC(CCO)C(CO)C(=O)CC(N)=O)CC3=O)=C1
• InChI: InChI=1S/C25H31NO6/c1-14-2-3-16(8-14)18-4-5-21(29)25-19(18)10-15(11-23(25)31)9-17(6-7-27)20(13-28)22(30)12-24(26)32/h2,4-5,8,15,17,20,27-29H,3,6-7,9-13H2,1H3,(H2,26,32)
• InChIKey: LKHBTIPNOLMJFO-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 137.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide?

The IUPAC name of 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide (CID 118082959) is 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide.

What is the SMILES notation for 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide?

The canonical SMILES for 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide is CC1=CCC(c2ccc(O)c3c2CC(CC(CCO)C(CO)C(=O)CC(N)=O)CC3=O)=C1.

What is the InChIKey of 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide?

The InChIKey is LKHBTIPNOLMJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-14-2-3-16(8-14)18-4-5-21(29)25-19(18)10-15(11-23(25)31)9-17(6-7-27)20(13-28)22(30)12-24(26)32/h2,4-5,8,15,17,20,27-29H,3,6-7,9-13H2,1H3,(H2,26,32).

What are the key properties of 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide?

7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide has a molecular weight of 441.52 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide is sourced from PubChem (CID 118082959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).