(3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate

C32H58O9Si — CID 158954035

IUPAC(3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate
SMILESC=CC(OC(C)=O)[Si](C)(C)C.CCCC[C@H]1C[C@@H](O)[C@H](CC=COC(C)=O)O1.CCCC[C@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H22O4.C11H20O3.C8H16O2Si/c1-3-4-6-11-9-12(15)13(17-11)7-5-8-16-10(2)14;1-4-5-6-8-7-9-10(12-8)14-11(2,3)13-9;1-6-8(10-7(2)9)11(3,4)5/h5,8,11-13,15H,3-4,6-7,9H2,1-2H3;8-10H,4-7H2,1-3H3;6,8H,1H2,2-5H3/t11-,12+,13-;8-,9+,10+;/m00./s1
InChIKeyJLUCFUYSITWIPR-OLUASXQMSA-N
MW614.89 g/mol
LogP6.59
Rot. Bonds12

About (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate

(3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate (PubChem CID 158954035) has the molecular formula C32H58O9Si and a molecular weight of 614.89 g/mol. Its IUPAC name is (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate.

Molecular Properties

Compound Name(3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate
PubChem CID158954035
Molecular FormulaC32H58O9Si
Molecular Weight614.89 g/mol
Exact Mass614.39
IUPAC Name(3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate
SMILESC=CC(OC(C)=O)[Si](C)(C)C.CCCC[C@H]1C[C@@H](O)[C@H](CC=COC(C)=O)O1.CCCC[C@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H22O4.C11H20O3.C8H16O2Si/c1-3-4-6-11-9-12(15)13(17-11)7-5-8-16-10(2)14;1-4-5-6-8-7-9-10(12-8)14-11(2,3)13-9;1-6-8(10-7(2)9)11(3,4)5/h5,8,11-13,15H,3-4,6-7,9H2,1-2H3;8-10H,4-7H2,1-3H3;6,8H,1H2,2-5H3/t11-,12+,13-;8-,9+,10+;/m00./s1
InChIKeyJLUCFUYSITWIPR-OLUASXQMSA-N
XLogP6.59
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate with MolForge

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Related Compounds

bis(carbon dioxide);(5S)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,5S)-2-prop-2-enyl-5-propyloxolan-3-ol;trimethyl(prop-2-enyl)silane
CID 159168885
[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 90339201
(2R,3R,5S,6R)-2-[2-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl]-6-methoxyoxane-3,5-diol
CID 11758949
ethyl 3-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 25141891
[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate
CID 166173113
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
CID 130313443
methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate
CID 123664264
(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol
CID 123456053
3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol
CID 11107962
[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 15736637
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
CID 118198785
(1R)-1-[(2R,5R)-5-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]undecan-1-ol
CID 16755942

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate?
The IUPAC name of (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate (CID 158954035) is (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate.
What is the SMILES notation for (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate?
The canonical SMILES for (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate is C=CC(OC(C)=O)[Si](C)(C)C.CCCC[C@H]1C[C@@H](O)[C@H](CC=COC(C)=O)O1.CCCC[C@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate?
The InChIKey is JLUCFUYSITWIPR-OLUASXQMSA-N. The full InChI is InChI=1S/C13H22O4.C11H20O3.C8H16O2Si/c1-3-4-6-11-9-12(15)13(17-11)7-5-8-16-10(2)14;1-4-5-6-8-7-9-10(12-8)14-11(2,3)13-9;1-6-8(10-7(2)9)11(3,4)5/h5,8,11-13,15H,3-4,6-7,9H2,1-2H3;8-10H,4-7H2,1-3H3;6,8H,1H2,2-5H3/t11-,12+,13-;8-,9+,10+;/m00./s1.
What are the key properties of (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate?
(3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate has a molecular weight of 614.89 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-5-butyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;3-[(2S,3R,5S)-5-butyl-3-hydroxyoxolan-2-yl]prop-1-enyl acetate;1-trimethylsilylprop-2-enyl acetate is sourced from PubChem (CID 158954035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).