5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C30H36N2O6 — CID 71557320

About 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557320) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 71557320
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1c([C@@H](O)CN2CCCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)C2)ccc2c1COC2=O
• InChI: InChI=1S/C30H36N2O6/c1-18-20(4-6-22-24(18)14-37-28(22)35)26(33)12-31-10-3-8-30(16-31)9-11-32(17-30)13-27(34)21-5-7-23-25(19(21)2)15-38-29(23)36/h4-7,26-27,33-34H,3,8-17H2,1-2H3/t26-,27-,30?/m0/s1
• InChIKey: FKIKIZQDBICZRA-WPVVHWIUSA-N
• XLogP: 3.20
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557320) is 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)C2)ccc2c1COC2=O.

What is the InChIKey of 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is FKIKIZQDBICZRA-WPVVHWIUSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-18-20(4-6-22-24(18)14-37-28(22)35)26(33)12-31-10-3-8-30(16-31)9-11-32(17-30)13-27(34)21-5-7-23-25(19(21)2)15-38-29(23)36/h4-7,26-27,33-34H,3,8-17H2,1-2H3/t26-,27-,30?/m0/s1.

What are the key properties of 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 520.63 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).