(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane

C13H17ClO3 — CID 102400251

IUPAC(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
SMILESCOc1ccc(COCC[C@H]2O[C@@H]2CCl)cc1
InChIInChI=1S/C13H17ClO3/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,12-13H,6-9H2,1H3/t12-,13-/m1/s1
InChIKeyZDJLEMWCDACEJI-CHWSQXEVSA-N
MW256.73 g/mol
LogP2.61
Rot. Bonds7

About (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane

(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane (PubChem CID 102400251) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
PubChem CID102400251
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
SMILESCOc1ccc(COCC[C@H]2O[C@@H]2CCl)cc1
InChIInChI=1S/C13H17ClO3/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,12-13H,6-9H2,1H3/t12-,13-/m1/s1
InChIKeyZDJLEMWCDACEJI-CHWSQXEVSA-N
XLogP2.61
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane with MolForge

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Related Compounds

(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
CID 53495401
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
CID 71606164
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
1-methoxy-4-(2-methylsulfanyloxyethoxymethyl)benzene
CID 143732018
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane?
The IUPAC name of (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane (CID 102400251) is (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane.
What is the SMILES notation for (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane?
The canonical SMILES for (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane is COc1ccc(COCC[C@H]2O[C@@H]2CCl)cc1.
What is the InChIKey of (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane?
The InChIKey is ZDJLEMWCDACEJI-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,12-13H,6-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane?
(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane has a molecular weight of 256.73 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane is sourced from PubChem (CID 102400251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).