[(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

C12H13Cl3O6 — CID 134882406

IUPAC[(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)/C=C/C1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C12H13Cl3O6/c1-5(16)3-4-7-8(18-6(2)17)9-10(19-7)21-11(20-9)12(13,14)15/h3-4,7-11H,1-2H3/b4-3+/t7?,8-,9+,10+,11?/m0/s1
InChIKeyWDYMOMGGSCKWOR-RARJYDIMSA-N
MW359.59 g/mol
LogP1.90
Rot. Bonds3

About [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

[(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 134882406) has the molecular formula C12H13Cl3O6 and a molecular weight of 359.59 g/mol. Its IUPAC name is [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID134882406
Molecular FormulaC12H13Cl3O6
Molecular Weight359.59 g/mol
Exact Mass357.98
IUPAC Name[(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)/C=C/C1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C12H13Cl3O6/c1-5(16)3-4-7-8(18-6(2)17)9-10(19-7)21-11(20-9)12(13,14)15/h3-4,7-11H,1-2H3/b4-3+/t7?,8-,9+,10+,11?/m0/s1
InChIKeyWDYMOMGGSCKWOR-RARJYDIMSA-N
XLogP1.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.59
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 134882406) is [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)/C=C/C1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is WDYMOMGGSCKWOR-RARJYDIMSA-N. The full InChI is InChI=1S/C12H13Cl3O6/c1-5(16)3-4-7-8(18-6(2)17)9-10(19-7)21-11(20-9)12(13,14)15/h3-4,7-11H,1-2H3/b4-3+/t7?,8-,9+,10+,11?/m0/s1.
What are the key properties of [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 359.59 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-5-[(E)-3-oxobut-1-enyl]-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 134882406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).