[(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane

C30H43NO3Si — CID 10767486

IUPAC[(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H43NO3Si/c1-9-16-24(34-35(7,8)29(2,3)4)27-28-25(32-30(5,6)33-28)21-31(27)26(22-17-12-10-13-18-22)23-19-14-11-15-20-23/h9-15,17-20,24-28H,1,16,21H2,2-8H3/t24-,25+,27+,28+/m0/s1
InChIKeyZEXAVEDFYVBGFR-PAVXMLEDSA-N
MW493.76 g/mol
LogP6.95
Rot. Bonds8

About [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane

[(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane (PubChem CID 10767486) has the molecular formula C30H43NO3Si and a molecular weight of 493.76 g/mol. Its IUPAC name is [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane
PubChem CID10767486
Molecular FormulaC30H43NO3Si
Molecular Weight493.76 g/mol
Exact Mass493.30
IUPAC Name[(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H43NO3Si/c1-9-16-24(34-35(7,8)29(2,3)4)27-28-25(32-30(5,6)33-28)21-31(27)26(22-17-12-10-13-18-22)23-19-14-11-15-20-23/h9-15,17-20,24-28H,1,16,21H2,2-8H3/t24-,25+,27+,28+/m0/s1
InChIKeyZEXAVEDFYVBGFR-PAVXMLEDSA-N
XLogP6.95
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3aS,4S,6R,6aR)-5-benzyl-4-ethenyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10989425
(3aR,4R,6aS)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(phenylselanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 16752204
[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101434309
(3aS,4S,6R,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134924953
(3aS,4R,6R,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134924954
(3aS,4R,6S,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134925485
[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 135013431
[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013874
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine
CID 135062071
[(3aS,4S,6R,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068660

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane (CID 10767486) is [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is ZEXAVEDFYVBGFR-PAVXMLEDSA-N. The full InChI is InChI=1S/C30H43NO3Si/c1-9-16-24(34-35(7,8)29(2,3)4)27-28-25(32-30(5,6)33-28)21-31(27)26(22-17-12-10-13-18-22)23-19-14-11-15-20-23/h9-15,17-20,24-28H,1,16,21H2,2-8H3/t24-,25+,27+,28+/m0/s1.
What are the key properties of [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane?
[(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 493.76 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,4S,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 10767486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).