(2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol

C21H25NO3 — CID 89244579

IUPAC(2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1ccc(/C=C/c2ccc([C@@H]3CC(O)[C@@H](CO)O3)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-22(2)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)20-13-19(24)21(14-23)25-20/h3-12,19-21,23-24H,13-14H2,1-2H3/b4-3+/t19?,20-,21+/m0/s1
InChIKeyVVNPANVQWAWNLF-QYBDVSBJSA-N
MW339.44 g/mol
LogP3.11
Rot. Bonds5

About (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol

(2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 89244579) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID89244579
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1ccc(/C=C/c2ccc([C@@H]3CC(O)[C@@H](CO)O3)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-22(2)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)20-13-19(24)21(14-23)25-20/h3-12,19-21,23-24H,13-14H2,1-2H3/b4-3+/t19?,20-,21+/m0/s1
InChIKeyVVNPANVQWAWNLF-QYBDVSBJSA-N
XLogP3.11
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol (CID 89244579) is (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol is CN(C)c1ccc(/C=C/c2ccc([C@@H]3CC(O)[C@@H](CO)O3)cc2)cc1.
What is the InChIKey of (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VVNPANVQWAWNLF-QYBDVSBJSA-N. The full InChI is InChI=1S/C21H25NO3/c1-22(2)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)20-13-19(24)21(14-23)25-20/h3-12,19-21,23-24H,13-14H2,1-2H3/b4-3+/t19?,20-,21+/m0/s1.
What are the key properties of (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 339.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 89244579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).