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

C13H18O6 — CID 134882574

IUPAC[(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)/C=C/C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C13H18O6/c1-7(14)5-6-9-10(16-8(2)15)11-12(17-9)19-13(3,4)18-11/h5-6,9-12H,1-4H3/b6-5+/t9?,10-,11+,12+/m0/s1
InChIKeyCXOCZQOAZPCNBZ-BZDLFXFTSA-N
MW270.28 g/mol
LogP0.94
Rot. Bonds3

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

[(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 134882574) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID134882574
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)/C=C/C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C13H18O6/c1-7(14)5-6-9-10(16-8(2)15)11-12(17-9)19-13(3,4)18-11/h5-6,9-12H,1-4H3/b6-5+/t9?,10-,11+,12+/m0/s1
InChIKeyCXOCZQOAZPCNBZ-BZDLFXFTSA-N
XLogP0.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
CID 11009236
ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 10635888
(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydropyran-6-one
CID 11288689
[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11436112
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate
CID 15306008
(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(2R)-5-oxo-2H-furan-2-yl]-1,3-dioxolan-4-yl]-2H-furan-5-one
CID 101237642
ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 102521359
tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 134832472
(1S,2E,6S,10E,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadeca-2,10-dien-4-one
CID 134836687
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134842946

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 134882574) is [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)/C=C/C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is CXOCZQOAZPCNBZ-BZDLFXFTSA-N. The full InChI is InChI=1S/C13H18O6/c1-7(14)5-6-9-10(16-8(2)15)11-12(17-9)19-13(3,4)18-11/h5-6,9-12H,1-4H3/b6-5+/t9?,10-,11+,12+/m0/s1.
What are the key properties of [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 270.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 134882574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).