(2S,5S)-4-bromo-5-methyl-2-phenyloxane

C12H15BrO — CID 102496520

IUPAC(2S,5S)-4-bromo-5-methyl-2-phenyloxane
SMILESC[C@H]1CO[C@H](c2ccccc2)CC1Br
InChIInChI=1S/C12H15BrO/c1-9-8-14-12(7-11(9)13)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11?,12-/m0/s1
InChIKeyLVNSZIXZIOLZPM-VAGKLZBCSA-N
MW255.15 g/mol
LogP3.55
Rot. Bonds1

About (2S,5S)-4-bromo-5-methyl-2-phenyloxane

(2S,5S)-4-bromo-5-methyl-2-phenyloxane (PubChem CID 102496520) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is (2S,5S)-4-bromo-5-methyl-2-phenyloxane.

Molecular Properties

Compound Name(2S,5S)-4-bromo-5-methyl-2-phenyloxane
PubChem CID102496520
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name(2S,5S)-4-bromo-5-methyl-2-phenyloxane
SMILESC[C@H]1CO[C@H](c2ccccc2)CC1Br
InChIInChI=1S/C12H15BrO/c1-9-8-14-12(7-11(9)13)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11?,12-/m0/s1
InChIKeyLVNSZIXZIOLZPM-VAGKLZBCSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;2-phenyloxirane
CID 54171856
2-phenyloxirane
CID 7276
(3S,5R)-5-phenyloxolan-3-ol
CID 97052112
(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane
CID 10607662
2-hydroperoxy-2-methylpropane;2-phenyloxirane
CID 159367370
(2S,4S)-2-methyl-4-phenyl-1,3-dioxolane
CID 10374766
(2S,3S,5R)-3-bromo-5-phenyloxolan-2-ol
CID 23253721
(2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane
CID 23253726
(4R,6S)-4-methyl-3,6-diphenyl-1,3-oxazinane
CID 10083619
2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane
CID 143335051
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
(2R,5R)-5-methyl-2-phenyl-1,4-oxathiane 4-oxide
CID 102209195

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-bromo-5-methyl-2-phenyloxane?
The IUPAC name of (2S,5S)-4-bromo-5-methyl-2-phenyloxane (CID 102496520) is (2S,5S)-4-bromo-5-methyl-2-phenyloxane.
What is the SMILES notation for (2S,5S)-4-bromo-5-methyl-2-phenyloxane?
The canonical SMILES for (2S,5S)-4-bromo-5-methyl-2-phenyloxane is C[C@H]1CO[C@H](c2ccccc2)CC1Br.
What is the InChIKey of (2S,5S)-4-bromo-5-methyl-2-phenyloxane?
The InChIKey is LVNSZIXZIOLZPM-VAGKLZBCSA-N. The full InChI is InChI=1S/C12H15BrO/c1-9-8-14-12(7-11(9)13)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11?,12-/m0/s1.
What are the key properties of (2S,5S)-4-bromo-5-methyl-2-phenyloxane?
(2S,5S)-4-bromo-5-methyl-2-phenyloxane has a molecular weight of 255.15 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4-bromo-5-methyl-2-phenyloxane is sourced from PubChem (CID 102496520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).