(2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol

C28H30N2O4 — CID 10647557

IUPAC(2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol
SMILESO[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C28H30N2O4/c31-26(20-32-17-22-10-4-1-5-11-22)28(34-19-24-14-8-3-9-15-24)27(25-16-29-21-30-25)33-18-23-12-6-2-7-13-23/h1-16,21,26-28,31H,17-20H2,(H,29,30)/t26-,27-,28+/m1/s1
InChIKeyAYSWLCUOBDPAFA-FCEKVYKBSA-N
MW458.56 g/mol
LogP4.83
Rot. Bonds13

About (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol

(2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol (PubChem CID 10647557) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol
PubChem CID10647557
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol
SMILESO[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C28H30N2O4/c31-26(20-32-17-22-10-4-1-5-11-22)28(34-19-24-14-8-3-9-15-24)27(25-16-29-21-30-25)33-18-23-12-6-2-7-13-23/h1-16,21,26-28,31H,17-20H2,(H,29,30)/t26-,27-,28+/m1/s1
InChIKeyAYSWLCUOBDPAFA-FCEKVYKBSA-N
XLogP4.83
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
The IUPAC name of (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol (CID 10647557) is (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol.
What is the SMILES notation for (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
The canonical SMILES for (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol is O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)c1cnc[nH]1.
What is the InChIKey of (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
The InChIKey is AYSWLCUOBDPAFA-FCEKVYKBSA-N. The full InChI is InChI=1S/C28H30N2O4/c31-26(20-32-17-22-10-4-1-5-11-22)28(34-19-24-14-8-3-9-15-24)27(25-16-29-21-30-25)33-18-23-12-6-2-7-13-23/h1-16,21,26-28,31H,17-20H2,(H,29,30)/t26-,27-,28+/m1/s1.
What are the key properties of (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
(2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol has a molecular weight of 458.56 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(1H-imidazol-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol is sourced from PubChem (CID 10647557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).