2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol

C17H19NO2 — CID 25271875

IUPAC2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
SMILESC[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2O)N1C
InChIInChI=1S/C17H19NO2/c1-12-16(13-8-4-3-5-9-13)20-17(18(12)2)14-10-6-7-11-15(14)19/h3-12,16-17,19H,1-2H3/t12-,16+,17-/m0/s1
InChIKeyBOKYNTRREGYZJE-VUCTXSBTSA-N
MW269.34 g/mol
LogP3.48
Rot. Bonds2

About 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol

2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol (PubChem CID 25271875) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol.

Molecular Properties

Compound Name2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
PubChem CID25271875
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
SMILESC[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2O)N1C
InChIInChI=1S/C17H19NO2/c1-12-16(13-8-4-3-5-9-13)20-17(18(12)2)14-10-6-7-11-15(14)19/h3-12,16-17,19H,1-2H3/t12-,16+,17-/m0/s1
InChIKeyBOKYNTRREGYZJE-VUCTXSBTSA-N
XLogP3.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol?
The IUPAC name of 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol (CID 25271875) is 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol.
What is the SMILES notation for 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol?
The canonical SMILES for 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol is C[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2O)N1C.
What is the InChIKey of 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol?
The InChIKey is BOKYNTRREGYZJE-VUCTXSBTSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-16(13-8-4-3-5-9-13)20-17(18(12)2)14-10-6-7-11-15(14)19/h3-12,16-17,19H,1-2H3/t12-,16+,17-/m0/s1.
What are the key properties of 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol?
2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol has a molecular weight of 269.34 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol is sourced from PubChem (CID 25271875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).