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

C29H32N2O4 — CID 11532951

IUPAC(2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol
SMILESCc1cnc([C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO)OCc2ccccc2)[nH]1
InChIInChI=1S/C29H32N2O4/c1-22-17-30-29(31-22)28(35-21-25-15-9-4-10-16-25)27(34-20-24-13-7-3-8-14-24)26(18-32)33-19-23-11-5-2-6-12-23/h2-17,26-28,32H,18-21H2,1H3,(H,30,31)/t26-,27-,28+/m0/s1
InChIKeyRJIUDZFZLXIDIV-HZFUHODCSA-N
MW472.59 g/mol
LogP5.14
Rot. Bonds13

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

(2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol (PubChem CID 11532951) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol
PubChem CID11532951
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol
SMILESCc1cnc([C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO)OCc2ccccc2)[nH]1
InChIInChI=1S/C29H32N2O4/c1-22-17-30-29(31-22)28(35-21-25-15-9-4-10-16-25)27(34-20-24-13-7-3-8-14-24)26(18-32)33-19-23-11-5-2-6-12-23/h2-17,26-28,32H,18-21H2,1H3,(H,30,31)/t26-,27-,28+/m0/s1
InChIKeyRJIUDZFZLXIDIV-HZFUHODCSA-N
XLogP5.14
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol?
The IUPAC name of (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol (CID 11532951) is (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol.
What is the SMILES notation for (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol?
The canonical SMILES for (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol is Cc1cnc([C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO)OCc2ccccc2)[nH]1.
What is the InChIKey of (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol?
The InChIKey is RJIUDZFZLXIDIV-HZFUHODCSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-22-17-30-29(31-22)28(35-21-25-15-9-4-10-16-25)27(34-20-24-13-7-3-8-14-24)26(18-32)33-19-23-11-5-2-6-12-23/h2-17,26-28,32H,18-21H2,1H3,(H,30,31)/t26-,27-,28+/m0/s1.
What are the key properties of (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol?
(2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol has a molecular weight of 472.59 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(5-methyl-1H-imidazol-2-yl)-2,3,4-tris(phenylmethoxy)butan-1-ol is sourced from PubChem (CID 11532951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).