5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide

C30H37NO8 — CID 118083303

About 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide

5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide (PubChem CID 118083303) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide.

Molecular Properties

• Compound Name: 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide
• PubChem CID: 118083303
• Molecular Formula: C30H37NO8
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.25
• IUPAC Name: 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)OCO3)c2c(c1O)C(=O)CC(CC(CCO)C(CO)C(=O)CC(N)=O)C2
• InChI: InChI=1S/C30H37NO8/c1-30(2,3)22-12-19(17-4-5-25-26(11-17)39-15-38-25)20-9-16(10-24(35)28(20)29(22)37)8-18(6-7-32)21(14-33)23(34)13-27(31)36/h4-5,11-12,16,18,21,32-33,37H,6-10,13-15H2,1-3H3,(H2,31,36)
• InChIKey: ASSGDHSRWCUUMS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 156.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide?

The IUPAC name of 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide (CID 118083303) is 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide.

What is the SMILES notation for 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide?

The canonical SMILES for 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide is CC(C)(C)c1cc(-c2ccc3c(c2)OCO3)c2c(c1O)C(=O)CC(CC(CCO)C(CO)C(=O)CC(N)=O)C2.

What is the InChIKey of 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide?

The InChIKey is ASSGDHSRWCUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO8/c1-30(2,3)22-12-19(17-4-5-25-26(11-17)39-15-38-25)20-9-16(10-24(35)28(20)29(22)37)8-18(6-7-32)21(14-33)23(34)13-27(31)36/h4-5,11-12,16,18,21,32-33,37H,6-10,13-15H2,1-3H3,(H2,31,36).

What are the key properties of 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide?

5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide has a molecular weight of 539.63 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide is sourced from PubChem (CID 118083303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).