[(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol

C12H15BrO2 — CID 162419215

IUPAC[(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol
SMILESOC[C@H]1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C12H15BrO2/c13-11-3-1-10(2-4-11)12-7-9(8-14)5-6-15-12/h1-4,9,12,14H,5-8H2/t9-,12+/m0/s1
InChIKeyWYWVVFBTFOUHGL-JOYOIKCWSA-N
MW271.15 g/mol
LogP2.91
Rot. Bonds2

About [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol

[(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol (PubChem CID 162419215) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol
PubChem CID162419215
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name[(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol
SMILESOC[C@H]1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C12H15BrO2/c13-11-3-1-10(2-4-11)12-7-9(8-14)5-6-15-12/h1-4,9,12,14H,5-8H2/t9-,12+/m0/s1
InChIKeyWYWVVFBTFOUHGL-JOYOIKCWSA-N
XLogP2.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol?
The IUPAC name of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol (CID 162419215) is [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol.
What is the SMILES notation for [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol?
The canonical SMILES for [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol is OC[C@H]1CCO[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol?
The InChIKey is WYWVVFBTFOUHGL-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H15BrO2/c13-11-3-1-10(2-4-11)12-7-9(8-14)5-6-15-12/h1-4,9,12,14H,5-8H2/t9-,12+/m0/s1.
What are the key properties of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol?
[(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol has a molecular weight of 271.15 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-bromophenyl)oxan-4-yl]methanol is sourced from PubChem (CID 162419215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).