[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane

C46H96O4Si4 — CID 57352140

IUPAC[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane
SMILESC=CC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC
InChIInChI=1S/C46H96O4Si4/c1-24-31-32-37(9)43(50-54(28-5,29-6)30-7)41(13)44(49-52(22,23)46(17,18)19)39(11)34-36(8)33-38(10)42(48-51(20,21)45(14,15)16)40(12)35-47-53(25-2,26-3)27-4/h24,31-33,37-44H,1,25-30,34-35H2,2-23H3/t37-,38-,39-,40-,41+,42+,43-,44+/m0/s1
InChIKeyLPSQHVNRACEXLK-ALSRAYSWSA-N
MW825.61 g/mol
LogP15.44
Rot. Bonds26

About [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane

[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane (PubChem CID 57352140) has the molecular formula C46H96O4Si4 and a molecular weight of 825.61 g/mol. Its IUPAC name is [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane
PubChem CID57352140
Molecular FormulaC46H96O4Si4
Molecular Weight825.61 g/mol
Exact Mass824.64
IUPAC Name[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane
SMILESC=CC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC
InChIInChI=1S/C46H96O4Si4/c1-24-31-32-37(9)43(50-54(28-5,29-6)30-7)41(13)44(49-52(22,23)46(17,18)19)39(11)34-36(8)33-38(10)42(48-51(20,21)45(14,15)16)40(12)35-47-53(25-2,26-3)27-4/h24,31-33,37-44H,1,25-30,34-35H2,2-23H3/t37-,38-,39-,40-,41+,42+,43-,44+/m0/s1
InChIKeyLPSQHVNRACEXLK-ALSRAYSWSA-N
XLogP15.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.61
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane with MolForge

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Related Compounds

(2S,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dien-1-ol
CID 57352136
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11388328
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 11018005
tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
CID 134932612
[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 58822536
[(5S,6S,7R,8R,9S,13S,14S,15S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-phenoxyoctadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 91611529
(3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene
CID 59958292
(2S,3R,4S,8S,9R,10R,11S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 90829144
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 59891843
(5Z,13Z)-3,9,11-trimethoxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 59958302
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,6,12-tris[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 90982190
[(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide
CID 11787978

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane?
The IUPAC name of [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane (CID 57352140) is [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane.
What is the SMILES notation for [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane?
The canonical SMILES for [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane is C=CC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC.
What is the InChIKey of [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane?
The InChIKey is LPSQHVNRACEXLK-ALSRAYSWSA-N. The full InChI is InChI=1S/C46H96O4Si4/c1-24-31-32-37(9)43(50-54(28-5,29-6)30-7)41(13)44(49-52(22,23)46(17,18)19)39(11)34-36(8)33-38(10)42(48-51(20,21)45(14,15)16)40(12)35-47-53(25-2,26-3)27-4/h24,31-33,37-44H,1,25-30,34-35H2,2-23H3/t37-,38-,39-,40-,41+,42+,43-,44+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane?
[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane has a molecular weight of 825.61 g/mol, XLogP of 15.44, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane is sourced from PubChem (CID 57352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).