(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane

C13H17BrO3 — CID 70623575

IUPAC(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
SMILESBrCC[C@@H]1OC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C13H17BrO3/c14-7-6-13-16-10-12(17-13)9-15-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m1/s1
InChIKeyCZXDRXAUHLDAEW-CHWSQXEVSA-N
MW301.18 g/mol
LogP2.73
Rot. Bonds6

About (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane

(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 70623575) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID70623575
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
SMILESBrCC[C@@H]1OC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C13H17BrO3/c14-7-6-13-16-10-12(17-13)9-15-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m1/s1
InChIKeyCZXDRXAUHLDAEW-CHWSQXEVSA-N
XLogP2.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
oxolane;(2R)-2-(phenylmethoxymethyl)oxirane
CID 175076963
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
(2S,4R)-4-iodo-2-(phenylmethoxymethyl)-1,3-dioxolane
CID 11034542
[4-(phenylmethoxymethyl)-1,3-dioxan-2-yl]methanol
CID 23452412
2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
CID 163898082
(2S,6S)-2,6-bis(phenylmethoxymethyl)morpholine
CID 176754636
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
trimethyl-[[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]silane
CID 100983477
(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane
CID 45113682

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane (CID 70623575) is (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane is BrCC[C@@H]1OC[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is CZXDRXAUHLDAEW-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-7-6-13-16-10-12(17-13)9-15-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m1/s1.
What are the key properties of (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane?
(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 301.18 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 70623575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).