tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane

C37H52O5Si2 — CID 101140426

IUPACtert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane
SMILESC=CC[C@@H]1[C@](C#Cc2ccccc2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2
InChIInChI=1S/C37H52O5Si2/c1-10-17-33-36(42-43(5,6)7,23-22-31-18-13-11-14-19-31)27-35(28-40-44(8,9)34(2,3)4)24-25-37(33,41-35)29-39-30-38-26-32-20-15-12-16-21-32/h10-16,18-21,24-25,33H,1,17,26-30H2,2-9H3/t33-,35+,36-,37+/m1/s1
InChIKeyKDODUHAWRQARNF-JTTJSRJUSA-N
MW632.99 g/mol
LogP8.50
Rot. Bonds13

About tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane

tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane (PubChem CID 101140426) has the molecular formula C37H52O5Si2 and a molecular weight of 632.99 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane
PubChem CID101140426
Molecular FormulaC37H52O5Si2
Molecular Weight632.99 g/mol
Exact Mass632.34
IUPAC Nametert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane
SMILESC=CC[C@@H]1[C@](C#Cc2ccccc2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2
InChIInChI=1S/C37H52O5Si2/c1-10-17-33-36(42-43(5,6)7,23-22-31-18-13-11-14-19-31)27-35(28-40-44(8,9)34(2,3)4)24-25-37(33,41-35)29-39-30-38-26-32-20-15-12-16-21-32/h10-16,18-21,24-25,33H,1,17,26-30H2,2-9H3/t33-,35+,36-,37+/m1/s1
InChIKeyKDODUHAWRQARNF-JTTJSRJUSA-N
XLogP8.50
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.99
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane with MolForge

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Related Compounds

tert-butyl-dimethyl-[[(1R,6S,8S,10R,11S)-10-(2-phenylethynyl)-11-prop-2-enyl-10-trimethylsilyloxy-12-oxatricyclo[6.3.1.01,6]dodec-4-en-8-yl]methoxy]silane
CID 11049790
(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11270063
(1R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidene-1-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101140422
(1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol
CID 52918495
tert-butyl-dimethyl-[[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 72723984
(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
CID 134970527
trimethyl-[(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentyl]oxysilane
CID 134942107
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 10070898
tert-butyl-[2-[(3S)-3-ethenyl-3-phenylmethoxyoxetan-2-yl]ethoxy]-dimethylsilane
CID 117070801
2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile
CID 18464852
magnesium;tert-butyl-dimethyl-[(2R)-2-(phenylmethoxymethoxymethyl)butoxy]silane;bromide
CID 11144701

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane (CID 101140426) is tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane is C=CC[C@@H]1[C@](C#Cc2ccccc2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2.
What is the InChIKey of tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane?
The InChIKey is KDODUHAWRQARNF-JTTJSRJUSA-N. The full InChI is InChI=1S/C37H52O5Si2/c1-10-17-33-36(42-43(5,6)7,23-22-31-18-13-11-14-19-31)27-35(28-40-44(8,9)34(2,3)4)24-25-37(33,41-35)29-39-30-38-26-32-20-15-12-16-21-32/h10-16,18-21,24-25,33H,1,17,26-30H2,2-9H3/t33-,35+,36-,37+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane?
tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane has a molecular weight of 632.99 g/mol, XLogP of 8.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(1R,3R,4S,5R)-3-(2-phenylethynyl)-5-(phenylmethoxymethoxymethyl)-4-prop-2-enyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methoxy]silane is sourced from PubChem (CID 101140426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).