5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C28H32N2O6 — CID 71550895

IUPAC5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CC3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3C2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6/c1-15-18(3-5-20-22(15)13-35-27(20)33)25(31)11-29-9-17-7-8-30(24(17)10-29)12-26(32)19-4-6-21-23(16(19)2)14-36-28(21)34/h3-6,17,24-26,31-32H,7-14H2,1-2H3/t17?,24?,25-,26-/m0/s1
InChIKeyAYKTVDFUHYNDJO-NAZHUGMMSA-N
MW492.57 g/mol
LogP2.42
Rot. Bonds6

About 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71550895) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71550895
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CC3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3C2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6/c1-15-18(3-5-20-22(15)13-35-27(20)33)25(31)11-29-9-17-7-8-30(24(17)10-29)12-26(32)19-4-6-21-23(16(19)2)14-36-28(21)34/h3-6,17,24-26,31-32H,7-14H2,1-2H3/t17?,24?,25-,26-/m0/s1
InChIKeyAYKTVDFUHYNDJO-NAZHUGMMSA-N
XLogP2.42
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.42
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-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71550895) is 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CC3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is AYKTVDFUHYNDJO-NAZHUGMMSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-15-18(3-5-20-22(15)13-35-27(20)33)25(31)11-29-9-17-7-8-30(24(17)10-29)12-26(32)19-4-6-21-23(16(19)2)14-36-28(21)34/h3-6,17,24-26,31-32H,7-14H2,1-2H3/t17?,24?,25-,26-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 492.57 g/mol, XLogP of 2.42, 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-[5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71550895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).