[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol

C13H18O4 — CID 11053700

IUPAC[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
SMILESCOc1ccc(COCC[C@@H]2O[C@H]2CO)cc1
InChIInChI=1S/C13H18O4/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,12-14H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyXPJHGEBHCKYKMS-STQMWFEESA-N
MW238.28 g/mol
LogP1.36
Rot. Bonds7

About [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol

[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol (PubChem CID 11053700) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
PubChem CID11053700
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
SMILESCOc1ccc(COCC[C@@H]2O[C@H]2CO)cc1
InChIInChI=1S/C13H18O4/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,12-14H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyXPJHGEBHCKYKMS-STQMWFEESA-N
XLogP1.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251
(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
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]oxane-3,4,5-triol
CID 10088852
[(2S,3R,4S,5S,6R)-4-methoxy-6-[(4-methoxyphenyl)methoxymethyl]-3,5-dimethyloxan-2-yl]methanol
CID 102300419
[(2R,3R)-3-[(2R)-2-[(4-methoxyphenyl)methoxy]propyl]oxiran-2-yl]methanol
CID 24756271
(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
CID 53495401
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
[2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-[(E)-1-trimethylsilylprop-1-en-2-yl]cyclopropyl]methanol
CID 132564594
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
4-[2-[(4-methoxyphenyl)methoxy]ethyl]phenol
CID 22157586

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol (CID 11053700) is [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol is COc1ccc(COCC[C@@H]2O[C@H]2CO)cc1.
What is the InChIKey of [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
The InChIKey is XPJHGEBHCKYKMS-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O4/c1-15-11-4-2-10(3-5-11)9-16-7-6-12-13(8-14)17-12/h2-5,12-14H,6-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol?
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol has a molecular weight of 238.28 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol is sourced from PubChem (CID 11053700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).