[(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C22H21NO6 — CID 56680354

IUPAC[(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@H](NC(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H21NO6/c1-14(24)28-17-12-13-18(25)29-21(17)19(20(26)15-8-4-2-5-9-15)23-22(27)16-10-6-3-7-11-16/h2-13,17,19-21,26H,1H3,(H,23,27)/t17-,19+,20+,21-/m0/s1
InChIKeyFBDBKXCAYMPEJZ-KCLUMXDGSA-N
MW395.41 g/mol
LogP1.93
Rot. Bonds6

About [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 56680354) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID56680354
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@H](NC(=O)c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H21NO6/c1-14(24)28-17-12-13-18(25)29-21(17)19(20(26)15-8-4-2-5-9-15)23-22(27)16-10-6-3-7-11-16/h2-13,17,19-21,26H,1H3,(H,23,27)/t17-,19+,20+,21-/m0/s1
InChIKeyFBDBKXCAYMPEJZ-KCLUMXDGSA-N
XLogP1.93
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 56680354) is [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@H](NC(=O)c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is FBDBKXCAYMPEJZ-KCLUMXDGSA-N. The full InChI is InChI=1S/C22H21NO6/c1-14(24)28-17-12-13-18(25)29-21(17)19(20(26)15-8-4-2-5-9-15)23-22(27)16-10-6-3-7-11-16/h2-13,17,19-21,26H,1H3,(H,23,27)/t17-,19+,20+,21-/m0/s1.
What are the key properties of [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 395.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 56680354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).