[4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate

C15H18O4 — CID 163088797

IUPAC[4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)Oc1ccc(OC)cc1[C@H]1O[C@H]1C
InChIInChI=1S/C15H18O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h5-8,10,14H,1-4H3/b9-5+/t10-,14-/m0/s1
InChIKeySRKAZFSLCLSHPY-ZICUJGQLSA-N
MW262.31 g/mol
LogP3.03
Rot. Bonds4

About [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate

[4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate (PubChem CID 163088797) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate
PubChem CID163088797
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)Oc1ccc(OC)cc1[C@H]1O[C@H]1C
InChIInChI=1S/C15H18O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h5-8,10,14H,1-4H3/b9-5+/t10-,14-/m0/s1
InChIKeySRKAZFSLCLSHPY-ZICUJGQLSA-N
XLogP3.03
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate (CID 163088797) is [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)Oc1ccc(OC)cc1[C@H]1O[C@H]1C.
What is the InChIKey of [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate?
The InChIKey is SRKAZFSLCLSHPY-ZICUJGQLSA-N. The full InChI is InChI=1S/C15H18O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h5-8,10,14H,1-4H3/b9-5+/t10-,14-/m0/s1.
What are the key properties of [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate?
[4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163088797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).