(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one

C21H32N2O6 — CID 71713802

IUPAC(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C21H32N2O6/c24-13-16-19(26)20(27)18(25)12-22(16)10-6-1-2-7-11-23-17(14-29-21(23)28)15-8-4-3-5-9-15/h3-5,8-9,16-20,24-27H,1-2,6-7,10-14H2/t16-,17+,18+,19-,20-/m1/s1
InChIKeyHISLCIRVYOHCHJ-LCWAXJCOSA-N
MW408.50 g/mol
LogP0.50
Rot. Bonds9

About (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one

(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one (PubChem CID 71713802) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
PubChem CID71713802
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C21H32N2O6/c24-13-16-19(26)20(27)18(25)12-22(16)10-6-1-2-7-11-23-17(14-29-21(23)28)15-8-4-3-5-9-15/h3-5,8-9,16-20,24-27H,1-2,6-7,10-14H2/t16-,17+,18+,19-,20-/m1/s1
InChIKeyHISLCIRVYOHCHJ-LCWAXJCOSA-N
XLogP0.50
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one (CID 71713802) is (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one is O=C1OC[C@@H](c2ccccc2)N1CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one?
The InChIKey is HISLCIRVYOHCHJ-LCWAXJCOSA-N. The full InChI is InChI=1S/C21H32N2O6/c24-13-16-19(26)20(27)18(25)12-22(16)10-6-1-2-7-11-23-17(14-29-21(23)28)15-8-4-3-5-9-15/h3-5,8-9,16-20,24-27H,1-2,6-7,10-14H2/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one?
(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one has a molecular weight of 408.50 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71713802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).