tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane

C32H47NO5Si — CID 102251471

IUPACtert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]3[C@H](COC(C)(C)O[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12
InChIInChI=1S/C32H47NO5Si/c1-30(2,3)36-26-19-20-33-28(26)25-21-34-32(7,8)37-27(29(25)38-33)22-35-39(31(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-29H,19-22H2,1-8H3/t25-,26+,27+,28+,29+/m1/s1
InChIKeyYWFFTXMEKJCMNO-QZLCNWOESA-N
MW553.82 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane

tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane (PubChem CID 102251471) has the molecular formula C32H47NO5Si and a molecular weight of 553.82 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane
PubChem CID102251471
Molecular FormulaC32H47NO5Si
Molecular Weight553.82 g/mol
Exact Mass553.32
IUPAC Nametert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]3[C@H](COC(C)(C)O[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12
InChIInChI=1S/C32H47NO5Si/c1-30(2,3)36-26-19-20-33-28(26)25-21-34-32(7,8)37-27(29(25)38-33)22-35-39(31(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-29H,19-22H2,1-8H3/t25-,26+,27+,28+,29+/m1/s1
InChIKeyYWFFTXMEKJCMNO-QZLCNWOESA-N
XLogP4.90
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.82
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane (CID 102251471) is tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane is CC(C)(C)O[C@H]1CCN2O[C@H]3[C@H](COC(C)(C)O[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12.
What is the InChIKey of tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane?
The InChIKey is YWFFTXMEKJCMNO-QZLCNWOESA-N. The full InChI is InChI=1S/C32H47NO5Si/c1-30(2,3)36-26-19-20-33-28(26)25-21-34-32(7,8)37-27(29(25)38-33)22-35-39(31(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-29H,19-22H2,1-8H3/t25-,26+,27+,28+,29+/m1/s1.
What are the key properties of tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane?
tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane has a molecular weight of 553.82 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 102251471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).