[(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate

C43H59F3O6Si — CID 24828359

IUPAC[(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate
SMILESCCC[C@@H](C[C@H](C[C@H](C)C[C@@H]1C[C@H](OC(=O)C(F)(F)F)C[C@H](CCOCc2ccccc2)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H59F3O6Si/c1-7-17-35(52-53(42(3,4)5,39-20-13-9-14-21-39)40-22-15-10-16-23-40)29-36(48-6)26-32(2)27-37-30-38(51-41(47)43(44,45)46)28-34(50-37)24-25-49-31-33-18-11-8-12-19-33/h8-16,18-23,32,34-38H,7,17,24-31H2,1-6H3/t32-,34-,35-,36-,37+,38+/m0/s1
InChIKeyKBIMENLJAGRSJU-DPXDBDOVSA-N
MW757.02 g/mol
LogP9.18
Rot. Bonds19

About [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate

[(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate (PubChem CID 24828359) has the molecular formula C43H59F3O6Si and a molecular weight of 757.02 g/mol. Its IUPAC name is [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate
PubChem CID24828359
Molecular FormulaC43H59F3O6Si
Molecular Weight757.02 g/mol
Exact Mass756.40
IUPAC Name[(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate
SMILESCCC[C@@H](C[C@H](C[C@H](C)C[C@@H]1C[C@H](OC(=O)C(F)(F)F)C[C@H](CCOCc2ccccc2)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H59F3O6Si/c1-7-17-35(52-53(42(3,4)5,39-20-13-9-14-21-39)40-22-15-10-16-23-40)29-36(48-6)26-32(2)27-37-30-38(51-41(47)43(44,45)46)28-34(50-37)24-25-49-31-33-18-11-8-12-19-33/h8-16,18-23,32,34-38H,7,17,24-31H2,1-6H3/t32-,34-,35-,36-,37+,38+/m0/s1
InChIKeyKBIMENLJAGRSJU-DPXDBDOVSA-N
XLogP9.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.02
LogP ≤ 59.18
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'}

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Related Compounds

[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 23628271
[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 10885778
[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414049
[(2S,3S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414084
[(2R,3S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414087
[(2R,3S,4S,5R,6R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414213
[(2S,3S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440778
[(2R,3S,4S,5R,6R)-2-(2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440801
[(2S,3R,4S,5R,6R)-4,5-dibenzyloxy-6-(benzyloxymethyl)-2-fluoro-tetrahydropyran-3-yl] acetate
CID 21595971
[(2R,3S,4S,5R,6R)-3,4,5-tribenzyloxy-6-fluoro-tetrahydropyran-2-yl]methyl acetate
CID 13831648
[(2R,3S,4S,5R,6S)-3,4,5-tribenzyloxy-6-fluoro-tetrahydropyran-2-yl]methyl acetate
CID 13831649

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate (CID 24828359) is [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate is CCC[C@@H](C[C@H](C[C@H](C)C[C@@H]1C[C@H](OC(=O)C(F)(F)F)C[C@H](CCOCc2ccccc2)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is KBIMENLJAGRSJU-DPXDBDOVSA-N. The full InChI is InChI=1S/C43H59F3O6Si/c1-7-17-35(52-53(42(3,4)5,39-20-13-9-14-21-39)40-22-15-10-16-23-40)29-36(48-6)26-32(2)27-37-30-38(51-41(47)43(44,45)46)28-34(50-37)24-25-49-31-33-18-11-8-12-19-33/h8-16,18-23,32,34-38H,7,17,24-31H2,1-6H3/t32-,34-,35-,36-,37+,38+/m0/s1.
What are the key properties of [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate?
[(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 757.02 g/mol, XLogP of 9.18, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 24828359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).