(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one

C12H18O5 — CID 6272572

IUPAC(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one
SMILESCOC1C(/C=C/C(C)=O)OC2OC(C)(C)OC21
InChIInChI=1S/C12H18O5/c1-7(13)5-6-8-9(14-4)10-11(15-8)17-12(2,3)16-10/h5-6,8-11H,1-4H3/b6-5+
InChIKeyOQISWJYJRSDORX-AATRIKPKSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds3

About (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one

(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one (PubChem CID 6272572) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one
PubChem CID6272572
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one
SMILESCOC1C(/C=C/C(C)=O)OC2OC(C)(C)OC21
InChIInChI=1S/C12H18O5/c1-7(13)5-6-8-9(14-4)10-11(15-8)17-12(2,3)16-10/h5-6,8-11H,1-4H3/b6-5+
InChIKeyOQISWJYJRSDORX-AATRIKPKSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one (CID 6272572) is (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one is COC1C(/C=C/C(C)=O)OC2OC(C)(C)OC21.
What is the InChIKey of (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one?
The InChIKey is OQISWJYJRSDORX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(13)5-6-8-9(14-4)10-11(15-8)17-12(2,3)16-10/h5-6,8-11H,1-4H3/b6-5+.
What are the key properties of (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one?
(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one is sourced from PubChem (CID 6272572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).