(2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane

C14H19BrO2 — CID 23253726

IUPAC(2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane
SMILESCC(C)(C)O[C@H]1O[C@@H](c2ccccc2)C[C@@H]1Br
InChIInChI=1S/C14H19BrO2/c1-14(2,3)17-13-11(15)9-12(16-13)10-7-5-4-6-8-10/h4-8,11-13H,9H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyOUFQSMPCTYBMGQ-YNEHKIRRSA-N
MW299.21 g/mol
LogP4.05
Rot. Bonds2

About (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane

(2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane (PubChem CID 23253726) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane.

Molecular Properties

Compound Name(2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane
PubChem CID23253726
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name(2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane
SMILESCC(C)(C)O[C@H]1O[C@@H](c2ccccc2)C[C@@H]1Br
InChIInChI=1S/C14H19BrO2/c1-14(2,3)17-13-11(15)9-12(16-13)10-7-5-4-6-8-10/h4-8,11-13H,9H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyOUFQSMPCTYBMGQ-YNEHKIRRSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 595928
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CID 107381
4-Methylbenzaldehyde propyleneglycol acetal
CID 94001
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
1,3-Dioxolane, 4,5-dimethyl-2-phenyl-
CID 221639
Acetophenone diethyl ketal
CID 138187
(Dibutoxymethyl)benzene
CID 219171
2,2-Dimethyl-4-phenyl-1,3-dioxolane
CID 537869
1,3-Dioxane, 2,4-dimethyl-6-phenyl-
CID 170412
2-(4-(Bromomethyl)phenyl)-1,3-dioxolane
CID 12134349

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane?
The IUPAC name of (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane (CID 23253726) is (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane.
What is the SMILES notation for (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane?
The canonical SMILES for (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane is CC(C)(C)O[C@H]1O[C@@H](c2ccccc2)C[C@@H]1Br.
What is the InChIKey of (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane?
The InChIKey is OUFQSMPCTYBMGQ-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,3)17-13-11(15)9-12(16-13)10-7-5-4-6-8-10/h4-8,11-13H,9H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane?
(2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane has a molecular weight of 299.21 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-bromo-2-[(2-methylpropan-2-yl)oxy]-5-phenyloxolane is sourced from PubChem (CID 23253726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).