8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

C37H35NO6 — CID 58008463

About 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 58008463) has the molecular formula C37H35NO6 and a molecular weight of 589.69 g/mol. Its IUPAC name is 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

• Compound Name: 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
• PubChem CID: 58008463
• Molecular Formula: C37H35NO6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.25
• IUPAC Name: 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
• SMILES: Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCNC45C[C@@H]6C[C@@H](CC(O)(C6)C4)C5)c3)c(-c3ccccc3)c12
• InChI: InChI=1S/C37H35NO6/c1-22-14-30(39)44-34-28(22)10-11-29-32(34)31(25-6-3-2-4-7-25)35(43-29)33(40)26-8-5-9-27(16-26)42-13-12-38-36-17-23-15-24(18-36)20-37(41,19-23)21-36/h2-11,14,16,23-24,38,41H,12-13,15,17-21H2,1H3/t23-,24+,36?,37?
• InChIKey: RHUXYAKVZQINKP-PUJSVYCESA-N
• XLogP: 6.80
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

The IUPAC name of 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 58008463) is 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

What is the SMILES notation for 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

The canonical SMILES for 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCNC45C[C@@H]6C[C@@H](CC(O)(C6)C4)C5)c3)c(-c3ccccc3)c12.

What is the InChIKey of 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

The InChIKey is RHUXYAKVZQINKP-PUJSVYCESA-N. The full InChI is InChI=1S/C37H35NO6/c1-22-14-30(39)44-34-28(22)10-11-29-32(34)31(25-6-3-2-4-7-25)35(43-29)33(40)26-8-5-9-27(16-26)42-13-12-38-36-17-23-15-24(18-36)20-37(41,19-23)21-36/h2-11,14,16,23-24,38,41H,12-13,15,17-21H2,1H3/t23-,24+,36?,37?.

What are the key properties of 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 589.69 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 58008463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).