[(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane

C23H42O6Si — CID 25107879

IUPAC[(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C23H42O6Si/c1-12-13-15(29-30(10,11)21(3,4)5)18-19(27-22(6,7)26-18)16-14(2)17-20(24-16)28-23(8,9)25-17/h12,14-20H,1,13H2,2-11H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1
InChIKeyAVLBLLZFUQUZPU-KOGWCRERSA-N
MW442.67 g/mol
LogP4.99
Rot. Bonds6

About [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane

[(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane (PubChem CID 25107879) has the molecular formula C23H42O6Si and a molecular weight of 442.67 g/mol. Its IUPAC name is [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane
PubChem CID25107879
Molecular FormulaC23H42O6Si
Molecular Weight442.67 g/mol
Exact Mass442.28
IUPAC Name[(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C23H42O6Si/c1-12-13-15(29-30(10,11)21(3,4)5)18-19(27-22(6,7)26-18)16-14(2)17-20(24-16)28-23(8,9)25-17/h12,14-20H,1,13H2,2-11H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1
InChIKeyAVLBLLZFUQUZPU-KOGWCRERSA-N
XLogP4.99
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane (CID 25107879) is [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.
What is the InChIKey of [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is AVLBLLZFUQUZPU-KOGWCRERSA-N. The full InChI is InChI=1S/C23H42O6Si/c1-12-13-15(29-30(10,11)21(3,4)5)18-19(27-22(6,7)26-18)16-14(2)17-20(24-16)28-23(8,9)25-17/h12,14-20H,1,13H2,2-11H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1.
What are the key properties of [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
[(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 442.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5S)-5-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 25107879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).