(2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane

C13H17BrO — CID 118169217

IUPAC(2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane
SMILESCc1ccc(C[C@@H]2CC[C@H](CBr)O2)cc1
InChIInChI=1S/C13H17BrO/c1-10-2-4-11(5-3-10)8-12-6-7-13(9-14)15-12/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyQQONUKAOQQCLIL-QWHCGFSZSA-N
MW269.18 g/mol
LogP3.48
Rot. Bonds3

About (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane

(2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane (PubChem CID 118169217) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane.

Molecular Properties

Compound Name(2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane
PubChem CID118169217
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name(2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane
SMILESCc1ccc(C[C@@H]2CC[C@H](CBr)O2)cc1
InChIInChI=1S/C13H17BrO/c1-10-2-4-11(5-3-10)8-12-6-7-13(9-14)15-12/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyQQONUKAOQQCLIL-QWHCGFSZSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.48
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

2-(3-Phenylpropyl)tetrahydrofuran
CID 62490
Rhubafuran
CID 113514
Benzene, [2-(1-methylethoxy)ethyl]-
CID 106442
2-[(4-Methylphenyl)methyl]oxirane
CID 155603
Butyl phenethyl ether
CID 79240
Benzene, [2-(cyclopentyloxy)ethyl]-
CID 15875394
Benzene, (2-(1,1-dimethylethoxy)ethyl)-
CID 76884
1-[4-[(6-Bromohexyl)oxy]butyl]benzene
CID 11012439
(2-(Pentyloxy)ethyl)benzene
CID 3022447
Ether, alpha-(bromomethyl)benzyl butyl
CID 30560
Ether, alpha-(bromomethyl)benzyl sec-butyl
CID 30561
1-(2-Bromo-1-butoxyethyl)-4-octylbenzene
CID 30570

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane?
The IUPAC name of (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane (CID 118169217) is (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane.
What is the SMILES notation for (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane?
The canonical SMILES for (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane is Cc1ccc(C[C@@H]2CC[C@H](CBr)O2)cc1.
What is the InChIKey of (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane?
The InChIKey is QQONUKAOQQCLIL-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H17BrO/c1-10-2-4-11(5-3-10)8-12-6-7-13(9-14)15-12/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane?
(2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane has a molecular weight of 269.18 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane is sourced from PubChem (CID 118169217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).