tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane

C50H62O6Si — CID 11262852

IUPACtert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
SMILESC[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](CCOCc2ccccc2)O[C@@]12CC[C@]1(C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O1)O2
InChIInChI=1S/C50H62O6Si/c1-40-37-47(52-39-42-23-12-6-13-24-42)46(31-36-51-38-41-21-10-5-11-22-41)55-50(40)34-33-49(56-50)32-20-26-43(54-49)25-14-9-19-35-53-57(48(2,3)4,44-27-15-7-16-28-44)45-29-17-8-18-30-45/h5-8,10-18,20-25,27-30,32,40,43,46-47H,9,19,26,31,33-39H2,1-4H3/b25-14+/t40-,43-,46-,47-,49+,50-/m1/s1
InChIKeySEOKBMJQCWTFDN-SDTHEMMWSA-N
MW787.13 g/mol
LogP10.06
Rot. Bonds16

About tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane

tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane (PubChem CID 11262852) has the molecular formula C50H62O6Si and a molecular weight of 787.13 g/mol. Its IUPAC name is tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
PubChem CID11262852
Molecular FormulaC50H62O6Si
Molecular Weight787.13 g/mol
Exact Mass786.43
IUPAC Nametert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
SMILESC[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](CCOCc2ccccc2)O[C@@]12CC[C@]1(C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O1)O2
InChIInChI=1S/C50H62O6Si/c1-40-37-47(52-39-42-23-12-6-13-24-42)46(31-36-51-38-41-21-10-5-11-22-41)55-50(40)34-33-49(56-50)32-20-26-43(54-49)25-14-9-19-35-53-57(48(2,3)4,44-27-15-7-16-28-44)45-29-17-8-18-30-45/h5-8,10-18,20-25,27-30,32,40,43,46-47H,9,19,26,31,33-39H2,1-4H3/b25-14+/t40-,43-,46-,47-,49+,50-/m1/s1
InChIKeySEOKBMJQCWTFDN-SDTHEMMWSA-N
XLogP10.06
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.13
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aS,6R,7R,8S,8aS)-2,2-dimethyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 16043278
(3R,4S,5R,6R)-2-but-3-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
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(3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156019846
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11092955
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11135847
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102
Methyl 2,3,4,6-tetra-o-benzyl-D-glucopyranoside
CID 11203703
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
CID 11851326
benzyl 2,3,4,6-tetra-O-benzyl-D-glucopyranoside
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(2R,3R,4S,5R,6S)-4-heptoxy-3-methoxy-2-(2-methylpropyl)-5,6-bis(phenylmethoxy)oxane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane (CID 11262852) is tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane is C[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](CCOCc2ccccc2)O[C@@]12CC[C@]1(C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O1)O2.
What is the InChIKey of tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
The InChIKey is SEOKBMJQCWTFDN-SDTHEMMWSA-N. The full InChI is InChI=1S/C50H62O6Si/c1-40-37-47(52-39-42-23-12-6-13-24-42)46(31-36-51-38-41-21-10-5-11-22-41)55-50(40)34-33-49(56-50)32-20-26-43(54-49)25-14-9-19-35-53-57(48(2,3)4,44-27-15-7-16-28-44)45-29-17-8-18-30-45/h5-8,10-18,20-25,27-30,32,40,43,46-47H,9,19,26,31,33-39H2,1-4H3/b25-14+/t40-,43-,46-,47-,49+,50-/m1/s1.
What are the key properties of tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane has a molecular weight of 787.13 g/mol, XLogP of 10.06, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-5-[(4S,6R,8R,10R,11R,13R)-13-methyl-11-phenylmethoxy-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane is sourced from PubChem (CID 11262852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).