[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate

C24H43Cl3O7Si — CID 89109812

IUPAC[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(O)O)O[Si](CC)(CC)CC
InChIInChI=1S/C24H43Cl3O7Si/c1-9-13-16(5)20(33-22(31)32-15-24(25,26)27)17(6)21(30)23(7,8)18(14-19(28)29)34-35(10-2,11-3)12-4/h9,16-20,28-29H,1,10-15H2,2-8H3/t16-,17+,18-,20-/m0/s1
InChIKeyRSIIJMVUQHHNCP-DMUMMCEESA-N
MW578.05 g/mol
LogP6.41
Rot. Bonds16

About [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate

[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 89109812) has the molecular formula C24H43Cl3O7Si and a molecular weight of 578.05 g/mol. Its IUPAC name is [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
PubChem CID89109812
Molecular FormulaC24H43Cl3O7Si
Molecular Weight578.05 g/mol
Exact Mass576.18
IUPAC Name[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(O)O)O[Si](CC)(CC)CC
InChIInChI=1S/C24H43Cl3O7Si/c1-9-13-16(5)20(33-22(31)32-15-24(25,26)27)17(6)21(30)23(7,8)18(14-19(28)29)34-35(10-2,11-3)12-4/h9,16-20,28-29H,1,10-15H2,2-8H3/t16-,17+,18-,20-/m0/s1
InChIKeyRSIIJMVUQHHNCP-DMUMMCEESA-N
XLogP6.41
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate (CID 89109812) is [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate is C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(O)O)O[Si](CC)(CC)CC.
What is the InChIKey of [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is RSIIJMVUQHHNCP-DMUMMCEESA-N. The full InChI is InChI=1S/C24H43Cl3O7Si/c1-9-13-16(5)20(33-22(31)32-15-24(25,26)27)17(6)21(30)23(7,8)18(14-19(28)29)34-35(10-2,11-3)12-4/h9,16-20,28-29H,1,10-15H2,2-8H3/t16-,17+,18-,20-/m0/s1.
What are the key properties of [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 578.05 g/mol, XLogP of 6.41, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 89109812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).