ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate

C11H16O6 — CID 137393994

IUPACethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)CC(=O)OC)CO1
InChIInChI=1S/C11H16O6/c1-3-16-11(14)9-4-7(6-17-9)8(12)5-10(13)15-2/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyZSWJWMHKTWOTFB-VXNVDRBHSA-N
MW244.24 g/mol
LogP0.09
Rot. Bonds5

About ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate

ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate (PubChem CID 137393994) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate
PubChem CID137393994
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)CC(=O)OC)CO1
InChIInChI=1S/C11H16O6/c1-3-16-11(14)9-4-7(6-17-9)8(12)5-10(13)15-2/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyZSWJWMHKTWOTFB-VXNVDRBHSA-N
XLogP0.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate (CID 137393994) is ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)CC(=O)OC)CO1.
What is the InChIKey of ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate?
The InChIKey is ZSWJWMHKTWOTFB-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-16-11(14)9-4-7(6-17-9)8(12)5-10(13)15-2/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate?
ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylate is sourced from PubChem (CID 137393994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).