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

C11H16O6 — CID 134945841

IUPACmethyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC=C(C[C@@H](OCOC)[C@@H]1O[C@@H]1C=O)C(=O)OC
InChIInChI=1S/C11H16O6/c1-7(11(13)15-3)4-8(16-6-14-2)10-9(5-12)17-10/h5,8-10H,1,4,6H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyYVEKRHRIQCDLJX-BBBLOLIVSA-N
MW244.24 g/mol
LogP0.06
Rot. Bonds8

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

methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (PubChem CID 134945841) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
PubChem CID134945841
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC=C(C[C@@H](OCOC)[C@@H]1O[C@@H]1C=O)C(=O)OC
InChIInChI=1S/C11H16O6/c1-7(11(13)15-3)4-8(16-6-14-2)10-9(5-12)17-10/h5,8-10H,1,4,6H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyYVEKRHRIQCDLJX-BBBLOLIVSA-N
XLogP0.06
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The IUPAC name of methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (CID 134945841) is methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.
What is the SMILES notation for methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The canonical SMILES for methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is C=C(C[C@@H](OCOC)[C@@H]1O[C@@H]1C=O)C(=O)OC.
What is the InChIKey of methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The InChIKey is YVEKRHRIQCDLJX-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(11(13)15-3)4-8(16-6-14-2)10-9(5-12)17-10/h5,8-10H,1,4,6H2,2-3H3/t8-,9-,10+/m1/s1.
What are the key properties of methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate has a molecular weight of 244.24 g/mol, XLogP of 0.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2S,3S)-3-formyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is sourced from PubChem (CID 134945841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).