methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate

C12H16O5 — CID 71522252

IUPACmethyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC#C[C@H]1O[C@H]1C(CC(=C)C(=O)OC)OCOC
InChIInChI=1S/C12H16O5/c1-5-9-11(17-9)10(16-7-14-3)6-8(2)12(13)15-4/h1,9-11H,2,6-7H2,3-4H3/t9-,10?,11-/m1/s1
InChIKeyYLWSNYKTOXZHNT-GLYLRITDSA-N
MW240.25 g/mol
LogP0.50
Rot. Bonds7

About methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate

methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (PubChem CID 71522252) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
PubChem CID71522252
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC#C[C@H]1O[C@H]1C(CC(=C)C(=O)OC)OCOC
InChIInChI=1S/C12H16O5/c1-5-9-11(17-9)10(16-7-14-3)6-8(2)12(13)15-4/h1,9-11H,2,6-7H2,3-4H3/t9-,10?,11-/m1/s1
InChIKeyYLWSNYKTOXZHNT-GLYLRITDSA-N
XLogP0.50
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The IUPAC name of methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (CID 71522252) is methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The canonical SMILES for methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is C#C[C@H]1O[C@H]1C(CC(=C)C(=O)OC)OCOC.
What is the InChIKey of methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The InChIKey is YLWSNYKTOXZHNT-GLYLRITDSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-9-11(17-9)10(16-7-14-3)6-8(2)12(13)15-4/h1,9-11H,2,6-7H2,3-4H3/t9-,10?,11-/m1/s1.
What are the key properties of methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate has a molecular weight of 240.25 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is sourced from PubChem (CID 71522252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).