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

C27H39NO3Si — CID 10837400

IUPAC[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C27H39NO3Si/c1-26(2,3)32(6,7)29-19-22-25-23(30-27(4,5)31-25)18-28(22)24(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-25H,18-19H2,1-7H3/t22-,23-,25+/m1/s1
InChIKeyCDQIGWZQXNMTNV-OYRHQHFDSA-N
MW453.70 g/mol
LogP6.00
Rot. Bonds6

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

[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10837400) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID10837400
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Name[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C27H39NO3Si/c1-26(2,3)32(6,7)29-19-22-25-23(30-27(4,5)31-25)18-28(22)24(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-25H,18-19H2,1-7H3/t22-,23-,25+/m1/s1
InChIKeyCDQIGWZQXNMTNV-OYRHQHFDSA-N
XLogP6.00
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
(1R,2R,6R,10R)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
CID 10692883
(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
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-amine
CID 66573043
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane (CID 10837400) is [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@H]2O1.
What is the InChIKey of [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is CDQIGWZQXNMTNV-OYRHQHFDSA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-26(2,3)32(6,7)29-19-22-25-23(30-27(4,5)31-25)18-28(22)24(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-25H,18-19H2,1-7H3/t22-,23-,25+/m1/s1.
What are the key properties of [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 453.70 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10837400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).