methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate

C13H16O4 — CID 86640557

IUPACmethyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OC[C@]1(C)CO1
InChIInChI=1S/C13H16O4/c1-13(9-17-13)8-16-11-6-4-3-5-10(11)7-12(14)15-2/h3-6H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyPWZWUYRTCWQBQS-CYBMUJFWSA-N
MW236.27 g/mol
LogP1.57
Rot. Bonds5

About methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate

methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate (PubChem CID 86640557) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate
PubChem CID86640557
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OC[C@]1(C)CO1
InChIInChI=1S/C13H16O4/c1-13(9-17-13)8-16-11-6-4-3-5-10(11)7-12(14)15-2/h3-6H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyPWZWUYRTCWQBQS-CYBMUJFWSA-N
XLogP1.57
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate (CID 86640557) is methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OC[C@]1(C)CO1.
What is the InChIKey of methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate?
The InChIKey is PWZWUYRTCWQBQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(9-17-13)8-16-11-6-4-3-5-10(11)7-12(14)15-2/h3-6H,7-9H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate?
methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate has a molecular weight of 236.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 86640557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).