tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane

C36H44O2Si — CID 132937477

IUPACtert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1[C@H]2CC[C@H]3[C@H](CC[C@@H]12)C1(c2ccccc2)OC3(c2ccccc2)c2ccccc21
InChIInChI=1S/C36H44O2Si/c1-34(2,3)39(4,5)37-24-29-27-20-22-32-33(23-21-28(27)29)36(26-16-10-7-11-17-26)31-19-13-12-18-30(31)35(32,38-36)25-14-8-6-9-15-25/h6-19,27-29,32-33H,20-24H2,1-5H3/t27-,28+,29?,32-,33-,35?,36?/m0/s1
InChIKeyDKCSIQOAYJKRFZ-RRUFTFMASA-N
MW536.83 g/mol
LogP8.91
Rot. Bonds5

About tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane

tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane (PubChem CID 132937477) has the molecular formula C36H44O2Si and a molecular weight of 536.83 g/mol. Its IUPAC name is tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane
PubChem CID132937477
Molecular FormulaC36H44O2Si
Molecular Weight536.83 g/mol
Exact Mass536.31
IUPAC Nametert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1[C@H]2CC[C@H]3[C@H](CC[C@@H]12)C1(c2ccccc2)OC3(c2ccccc2)c2ccccc21
InChIInChI=1S/C36H44O2Si/c1-34(2,3)39(4,5)37-24-29-27-20-22-32-33(23-21-28(27)29)36(26-16-10-7-11-17-26)31-19-13-12-18-30(31)35(32,38-36)25-14-8-6-9-15-25/h6-19,27-29,32-33H,20-24H2,1-5H3/t27-,28+,29?,32-,33-,35?,36?/m0/s1
InChIKeyDKCSIQOAYJKRFZ-RRUFTFMASA-N
XLogP8.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane with MolForge

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Related Compounds

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tert-butyl-[[(2S,3R)-2-ethyl-3-methyl-3-phenyloxiran-2-yl]methoxy]-dimethylsilane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane (CID 132937477) is tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1[C@H]2CC[C@H]3[C@H](CC[C@@H]12)C1(c2ccccc2)OC3(c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane?
The InChIKey is DKCSIQOAYJKRFZ-RRUFTFMASA-N. The full InChI is InChI=1S/C36H44O2Si/c1-34(2,3)39(4,5)37-24-29-27-20-22-32-33(23-21-28(27)29)36(26-16-10-7-11-17-26)31-19-13-12-18-30(31)35(32,38-36)25-14-8-6-9-15-25/h6-19,27-29,32-33H,20-24H2,1-5H3/t27-,28+,29?,32-,33-,35?,36?/m0/s1.
What are the key properties of tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane has a molecular weight of 536.83 g/mol, XLogP of 8.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 132937477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).