(2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane

C11H10O2 — CID 135891777

IUPAC(2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane
SMILESC#C[C@@H]1O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C11H10O2/c1-3-10-11(13-10)8-4-6-9(12-2)7-5-8/h1,4-7,10-11H,2H3/t10-,11+/m0/s1
InChIKeyJPLFQYGTVZILRG-WDEREUQCSA-N
MW174.20 g/mol
LogP1.77
Rot. Bonds2

About (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane

(2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane (PubChem CID 135891777) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane
PubChem CID135891777
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane
SMILESC#C[C@@H]1O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C11H10O2/c1-3-10-11(13-10)8-4-6-9(12-2)7-5-8/h1,4-7,10-11H,2H3/t10-,11+/m0/s1
InChIKeyJPLFQYGTVZILRG-WDEREUQCSA-N
XLogP1.77
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
(5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine
CID 137402666
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane
CID 13085354
(2R,3R)-2-(4-methoxyphenyl)-3-(2-methylprop-1-enyl)oxirane
CID 15473511
(2S,3R,4S,5S)-5-(4-methoxyphenyl)-2,4-dimethyloxolan-3-ol
CID 102589589
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
(2R,3R)-2-(2-methoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 11817711
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
(2S,3R,4R,5S)-3,4-bis(2-methoxyphenyl)-2,5-bis(4-methoxyphenyl)oxolane
CID 139093397

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane?
The IUPAC name of (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane (CID 135891777) is (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane.
What is the SMILES notation for (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane?
The canonical SMILES for (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane is C#C[C@@H]1O[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane?
The InChIKey is JPLFQYGTVZILRG-WDEREUQCSA-N. The full InChI is InChI=1S/C11H10O2/c1-3-10-11(13-10)8-4-6-9(12-2)7-5-8/h1,4-7,10-11H,2H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane?
(2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane has a molecular weight of 174.20 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane is sourced from PubChem (CID 135891777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).