(4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one

C17H23NO7 — CID 162677199

IUPAC(4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
SMILESO=C1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CN1Cc1ccccc1
InChIInChI=1S/C17H23NO7/c19-9-12-14(21)15(22)16(23)17(25-12)24-11-6-13(20)18(8-11)7-10-4-2-1-3-5-10/h1-5,11-12,14-17,19,21-23H,6-9H2/t11-,12-,14-,15+,16+,17+/m1/s1
InChIKeyBGJBGPSKRQEBJG-SPGVSREJSA-N
MW353.37 g/mol
LogP-1.40
Rot. Bonds5

About (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one

(4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one (PubChem CID 162677199) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
PubChem CID162677199
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name(4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
SMILESO=C1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CN1Cc1ccccc1
InChIInChI=1S/C17H23NO7/c19-9-12-14(21)15(22)16(23)17(25-12)24-11-6-13(20)18(8-11)7-10-4-2-1-3-5-10/h1-5,11-12,14-17,19,21-23H,6-9H2/t11-,12-,14-,15+,16+,17+/m1/s1
InChIKeyBGJBGPSKRQEBJG-SPGVSREJSA-N
XLogP-1.40
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
The IUPAC name of (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one (CID 162677199) is (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one.
What is the SMILES notation for (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
The canonical SMILES for (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one is O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CN1Cc1ccccc1.
What is the InChIKey of (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
The InChIKey is BGJBGPSKRQEBJG-SPGVSREJSA-N. The full InChI is InChI=1S/C17H23NO7/c19-9-12-14(21)15(22)16(23)17(25-12)24-11-6-13(20)18(8-11)7-10-4-2-1-3-5-10/h1-5,11-12,14-17,19,21-23H,6-9H2/t11-,12-,14-,15+,16+,17+/m1/s1.
What are the key properties of (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
(4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one has a molecular weight of 353.37 g/mol, XLogP of -1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one is sourced from PubChem (CID 162677199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).