[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol

C20H23BrFNO3 — CID 59281210

IUPAC[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol
SMILESN[C@@]1(c2cc(Br)ccc2F)CO[C@@H](COCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C20H23BrFNO3/c21-16-6-7-19(22)18(9-16)20(23)13-26-17(8-15(20)10-24)12-25-11-14-4-2-1-3-5-14/h1-7,9,15,17,24H,8,10-13,23H2/t15-,17+,20-/m0/s1
InChIKeyKXPZNRILJNVBDY-VPWXQRGCSA-N
MW424.31 g/mol
LogP3.36
Rot. Bonds6

About [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol

[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol (PubChem CID 59281210) has the molecular formula C20H23BrFNO3 and a molecular weight of 424.31 g/mol. Its IUPAC name is [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol
PubChem CID59281210
Molecular FormulaC20H23BrFNO3
Molecular Weight424.31 g/mol
Exact Mass423.08
IUPAC Name[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol
SMILESN[C@@]1(c2cc(Br)ccc2F)CO[C@@H](COCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C20H23BrFNO3/c21-16-6-7-19(22)18(9-16)20(23)13-26-17(8-15(20)10-24)12-25-11-14-4-2-1-3-5-14/h1-7,9,15,17,24H,8,10-13,23H2/t15-,17+,20-/m0/s1
InChIKeyKXPZNRILJNVBDY-VPWXQRGCSA-N
XLogP3.36
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol?
The IUPAC name of [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol (CID 59281210) is [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol.
What is the SMILES notation for [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol?
The canonical SMILES for [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol is N[C@@]1(c2cc(Br)ccc2F)CO[C@@H](COCc2ccccc2)C[C@H]1CO.
What is the InChIKey of [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol?
The InChIKey is KXPZNRILJNVBDY-VPWXQRGCSA-N. The full InChI is InChI=1S/C20H23BrFNO3/c21-16-6-7-19(22)18(9-16)20(23)13-26-17(8-15(20)10-24)12-25-11-14-4-2-1-3-5-14/h1-7,9,15,17,24H,8,10-13,23H2/t15-,17+,20-/m0/s1.
What are the key properties of [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol?
[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol has a molecular weight of 424.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol is sourced from PubChem (CID 59281210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).