tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane

C28H40O3Si — CID 134878144

IUPACtert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane
SMILESCC1CCCOC12OC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C28H40O3Si/c1-22-13-12-18-29-28(22)23(2)19-24(20-30-28)21-31-32(27(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,22-24H,12-13,18-21H2,1-5H3/t22?,23-,24+,28?/m0/s1
InChIKeyLMAYAPOJOWGYDF-MSSGHMPVSA-N
MW452.71 g/mol
LogP5.38
Rot. Bonds5

About tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane

tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane (PubChem CID 134878144) has the molecular formula C28H40O3Si and a molecular weight of 452.71 g/mol. Its IUPAC name is tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane
PubChem CID134878144
Molecular FormulaC28H40O3Si
Molecular Weight452.71 g/mol
Exact Mass452.27
IUPAC Nametert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane
SMILESCC1CCCOC12OC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C28H40O3Si/c1-22-13-12-18-29-28(22)23(2)19-24(20-30-28)21-31-32(27(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,22-24H,12-13,18-21H2,1-5H3/t22?,23-,24+,28?/m0/s1
InChIKeyLMAYAPOJOWGYDF-MSSGHMPVSA-N
XLogP5.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane (CID 134878144) is tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane is CC1CCCOC12OC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]2C.
What is the InChIKey of tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane?
The InChIKey is LMAYAPOJOWGYDF-MSSGHMPVSA-N. The full InChI is InChI=1S/C28H40O3Si/c1-22-13-12-18-29-28(22)23(2)19-24(20-30-28)21-31-32(27(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,22-24H,12-13,18-21H2,1-5H3/t22?,23-,24+,28?/m0/s1.
What are the key properties of tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane?
tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane has a molecular weight of 452.71 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3R,5S,11R)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-3-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 134878144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).