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

C11H13Cl3O5 — CID 134882507

IUPAC(E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
SMILESCO[C@H]1C(/C=C/C(C)=O)O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]21
InChIInChI=1S/C11H13Cl3O5/c1-5(15)3-4-6-7(16-2)8-9(17-6)19-10(18-8)11(12,13)14/h3-4,6-10H,1-2H3/b4-3+/t6?,7-,8+,9+,10?/m0/s1
InChIKeyODSQCKMXLRMRIC-PIRSFYPTSA-N
MW331.58 g/mol
LogP1.98
Rot. Bonds3

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

(E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one (PubChem CID 134882507) has the molecular formula C11H13Cl3O5 and a molecular weight of 331.58 g/mol. Its IUPAC name is (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
PubChem CID134882507
Molecular FormulaC11H13Cl3O5
Molecular Weight331.58 g/mol
Exact Mass329.98
IUPAC Name(E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
SMILESCO[C@H]1C(/C=C/C(C)=O)O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]21
InChIInChI=1S/C11H13Cl3O5/c1-5(15)3-4-6-7(16-2)8-9(17-6)19-10(18-8)11(12,13)14/h3-4,6-10H,1-2H3/b4-3+/t6?,7-,8+,9+,10?/m0/s1
InChIKeyODSQCKMXLRMRIC-PIRSFYPTSA-N
XLogP1.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.58
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one (CID 134882507) is (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-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-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one is CO[C@H]1C(/C=C/C(C)=O)O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]21.
What is the InChIKey of (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
The InChIKey is ODSQCKMXLRMRIC-PIRSFYPTSA-N. The full InChI is InChI=1S/C11H13Cl3O5/c1-5(15)3-4-6-7(16-2)8-9(17-6)19-10(18-8)11(12,13)14/h3-4,6-10H,1-2H3/b4-3+/t6?,7-,8+,9+,10?/m0/s1.
What are the key properties of (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
(E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one has a molecular weight of 331.58 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3aR,6S,6aR)-6-methoxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one is sourced from PubChem (CID 134882507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).