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

C30H36N2O6 — CID 71557488

IUPAC5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCCC3(CCCN3C[C@H](O)c3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O
InChIInChI=1S/C30H36N2O6/c1-18-20(5-7-22-24(18)15-37-28(22)35)26(33)13-31-11-3-9-30(17-31)10-4-12-32(30)14-27(34)21-6-8-23-25(19(21)2)16-38-29(23)36/h5-8,26-27,33-34H,3-4,9-17H2,1-2H3/t26-,27-,30?/m0/s1
InChIKeyIHDNYTROMHFOHM-WPVVHWIUSA-N
MW520.63 g/mol
LogP3.34
Rot. Bonds6

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

5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557488) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557488
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCCC3(CCCN3C[C@H](O)c3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O
InChIInChI=1S/C30H36N2O6/c1-18-20(5-7-22-24(18)15-37-28(22)35)26(33)13-31-11-3-9-30(17-31)10-4-12-32(30)14-27(34)21-6-8-23-25(19(21)2)16-38-29(23)36/h5-8,26-27,33-34H,3-4,9-17H2,1-2H3/t26-,27-,30?/m0/s1
InChIKeyIHDNYTROMHFOHM-WPVVHWIUSA-N
XLogP3.34
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557488) is 5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-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-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCCC3(CCCN3C[C@H](O)c3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is IHDNYTROMHFOHM-WPVVHWIUSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-18-20(5-7-22-24(18)15-37-28(22)35)26(33)13-31-11-3-9-30(17-31)10-4-12-32(30)14-27(34)21-6-8-23-25(19(21)2)16-38-29(23)36/h5-8,26-27,33-34H,3-4,9-17H2,1-2H3/t26-,27-,30?/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-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 3.34, 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-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).