2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol

C54H76O7Si3 — CID 131749837

IUPAC2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol
SMILESC=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3O[C@@H](CCO)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C54H76O7Si3/c1-11-40(59-62(12-2,13-3)14-4)39-47-49(60-63(53(5,6)7,42-27-19-15-20-28-42)43-29-21-16-22-30-43)50-51(58-47)52(48-46(57-50)36-35-41(56-48)37-38-55)61-64(54(8,9)10,44-31-23-17-24-32-44)45-33-25-18-26-34-45/h11,15-34,40-41,46-52,55H,1,12-14,35-39H2,2-10H3/t40?,41-,46+,47-,48+,49+,50+,51-,52+/m1/s1
InChIKeyDVUFLBRWDISWOP-DTXIXUQSSA-N
MW921.45 g/mol
LogP9.31
Rot. Bonds18

About 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol

2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol (PubChem CID 131749837) has the molecular formula C54H76O7Si3 and a molecular weight of 921.45 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol
PubChem CID131749837
Molecular FormulaC54H76O7Si3
Molecular Weight921.45 g/mol
Exact Mass920.49
IUPAC Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol
SMILESC=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3O[C@@H](CCO)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C54H76O7Si3/c1-11-40(59-62(12-2,13-3)14-4)39-47-49(60-63(53(5,6)7,42-27-19-15-20-28-42)43-29-21-16-22-30-43)50-51(58-47)52(48-46(57-50)36-35-41(56-48)37-38-55)61-64(54(8,9)10,44-31-23-17-24-32-44)45-33-25-18-26-34-45/h11,15-34,40-41,46-52,55H,1,12-14,35-39H2,2-10H3/t40?,41-,46+,47-,48+,49+,50+,51-,52+/m1/s1
InChIKeyDVUFLBRWDISWOP-DTXIXUQSSA-N
XLogP9.31
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.45
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol?
The IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol (CID 131749837) is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol.
What is the SMILES notation for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol?
The canonical SMILES for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol is C=CC(C[C@H]1O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3O[C@@H](CCO)CC[C@@H]3O[C@H]2[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol?
The InChIKey is DVUFLBRWDISWOP-DTXIXUQSSA-N. The full InChI is InChI=1S/C54H76O7Si3/c1-11-40(59-62(12-2,13-3)14-4)39-47-49(60-63(53(5,6)7,42-27-19-15-20-28-42)43-29-21-16-22-30-43)50-51(58-47)52(48-46(57-50)36-35-41(56-48)37-38-55)61-64(54(8,9)10,44-31-23-17-24-32-44)45-33-25-18-26-34-45/h11,15-34,40-41,46-52,55H,1,12-14,35-39H2,2-10H3/t40?,41-,46+,47-,48+,49+,50+,51-,52+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol?
2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol has a molecular weight of 921.45 g/mol, XLogP of 9.31, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethanol is sourced from PubChem (CID 131749837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).