[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate

C44H76O5SSi2 — CID 134930769

IUPAC[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
SMILESC/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#C[C@@H](O)C[C@@H]1C[C@@H](Sc2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C44H76O5SSi2/c1-30(29-47-41(46)42(6,7)8)26-32(3)39(48-51(15,16)43(9,10)11)31(2)24-25-36(45)27-35-28-38(50-37-22-20-19-21-23-37)34(5)40(33(35)4)49-52(17,18)44(12,13)14/h19-23,26,31-36,38-40,45H,27-29H2,1-18H3/b30-26-/t31-,32-,33-,34-,35+,36+,38+,39-,40-/m0/s1
InChIKeyNMAHYKWTLDKHPY-MKNQDIHQSA-N
MW773.33 g/mol
LogP11.78
Rot. Bonds13

About [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate

[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate (PubChem CID 134930769) has the molecular formula C44H76O5SSi2 and a molecular weight of 773.33 g/mol. Its IUPAC name is [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
PubChem CID134930769
Molecular FormulaC44H76O5SSi2
Molecular Weight773.33 g/mol
Exact Mass772.50
IUPAC Name[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate
SMILESC/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#C[C@@H](O)C[C@@H]1C[C@@H](Sc2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C44H76O5SSi2/c1-30(29-47-41(46)42(6,7)8)26-32(3)39(48-51(15,16)43(9,10)11)31(2)24-25-36(45)27-35-28-38(50-37-22-20-19-21-23-37)34(5)40(33(35)4)49-52(17,18)44(12,13)14/h19-23,26,31-36,38-40,45H,27-29H2,1-18H3/b30-26-/t31-,32-,33-,34-,35+,36+,38+,39-,40-/m0/s1
InChIKeyNMAHYKWTLDKHPY-MKNQDIHQSA-N
XLogP11.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.33
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate (CID 134930769) is [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate is C/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#C[C@@H](O)C[C@@H]1C[C@@H](Sc2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)COC(=O)C(C)(C)C.
What is the InChIKey of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
The InChIKey is NMAHYKWTLDKHPY-MKNQDIHQSA-N. The full InChI is InChI=1S/C44H76O5SSi2/c1-30(29-47-41(46)42(6,7)8)26-32(3)39(48-51(15,16)43(9,10)11)31(2)24-25-36(45)27-35-28-38(50-37-22-20-19-21-23-37)34(5)40(33(35)4)49-52(17,18)44(12,13)14/h19-23,26,31-36,38-40,45H,27-29H2,1-18H3/b30-26-/t31-,32-,33-,34-,35+,36+,38+,39-,40-/m0/s1.
What are the key properties of [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate?
[(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate has a molecular weight of 773.33 g/mol, XLogP of 11.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S,5R,6S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylsulfanylcyclohexyl]-9-hydroxy-2,4,6-trimethyldec-2-en-7-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134930769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).