(2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol

C12H15BrO4 — CID 174876692

IUPAC(2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol
SMILESCC(O)[C@H]1OC[C@@](O)(c2ccc(Br)cc2)[C@@H]1O
InChIInChI=1S/C12H15BrO4/c1-7(14)10-11(15)12(16,6-17-10)8-2-4-9(13)5-3-8/h2-5,7,10-11,14-16H,6H2,1H3/t7?,10-,11-,12-/m1/s1
InChIKeyOSXHRHOKDGBLLW-CUIDPCAOSA-N
MW303.15 g/mol
LogP0.78
Rot. Bonds2

About (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol

(2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol (PubChem CID 174876692) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol
PubChem CID174876692
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name(2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol
SMILESCC(O)[C@H]1OC[C@@](O)(c2ccc(Br)cc2)[C@@H]1O
InChIInChI=1S/C12H15BrO4/c1-7(14)10-11(15)12(16,6-17-10)8-2-4-9(13)5-3-8/h2-5,7,10-11,14-16H,6H2,1H3/t7?,10-,11-,12-/m1/s1
InChIKeyOSXHRHOKDGBLLW-CUIDPCAOSA-N
XLogP0.78
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol (CID 174876692) is (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol is CC(O)[C@H]1OC[C@@](O)(c2ccc(Br)cc2)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol?
The InChIKey is OSXHRHOKDGBLLW-CUIDPCAOSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-7(14)10-11(15)12(16,6-17-10)8-2-4-9(13)5-3-8/h2-5,7,10-11,14-16H,6H2,1H3/t7?,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol?
(2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol has a molecular weight of 303.15 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(4-bromophenyl)-2-(1-hydroxyethyl)oxolane-3,4-diol is sourced from PubChem (CID 174876692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).