(3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid

C41H70O10Si2 — CID 101395989

IUPAC(3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid
SMILESC=C[C@H]1C/C(=C\COCOCC[Si](C)(C)C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)OCOCC[Si](C)(C)C)C[C@H](OCc3ccccc3)C2(C)C)O1
InChIInChI=1S/C41H70O10Si2/c1-11-34-23-33(17-18-45-30-46-19-21-52(5,6)7)24-37(50-34)28-41(44-4)40(2,3)38(48-29-32-15-13-12-14-16-32)26-36(51-41)25-35(27-39(42)43)49-31-47-20-22-53(8,9)10/h11-17,34-38H,1,18-31H2,2-10H3,(H,42,43)/b33-17+/t34-,35+,36+,37-,38-,41-/m0/s1
InChIKeyWPLKHVSOVXYBPJ-ZITHCOBKSA-N
MW779.17 g/mol
LogP8.67
Rot. Bonds24

About (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid

(3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid (PubChem CID 101395989) has the molecular formula C41H70O10Si2 and a molecular weight of 779.17 g/mol. Its IUPAC name is (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid
PubChem CID101395989
Molecular FormulaC41H70O10Si2
Molecular Weight779.17 g/mol
Exact Mass778.45
IUPAC Name(3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid
SMILESC=C[C@H]1C/C(=C\COCOCC[Si](C)(C)C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)OCOCC[Si](C)(C)C)C[C@H](OCc3ccccc3)C2(C)C)O1
InChIInChI=1S/C41H70O10Si2/c1-11-34-23-33(17-18-45-30-46-19-21-52(5,6)7)24-37(50-34)28-41(44-4)40(2,3)38(48-29-32-15-13-12-14-16-32)26-36(51-41)25-35(27-39(42)43)49-31-47-20-22-53(8,9)10/h11-17,34-38H,1,18-31H2,2-10H3,(H,42,43)/b33-17+/t34-,35+,36+,37-,38-,41-/m0/s1
InChIKeyWPLKHVSOVXYBPJ-ZITHCOBKSA-N
XLogP8.67
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.17
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid with MolForge

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Related Compounds

[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 11274239
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-11-[4-[3-(2-ethoxyethoxy)propyl]phenyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090914
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-[4-[(E)-tetradec-1-enyl]phenyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090915
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-11-[4-[(E)-oct-1-enyl]phenyl]-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090917
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134837500
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10359912
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
The IUPAC name of (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid (CID 101395989) is (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid.
What is the SMILES notation for (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
The canonical SMILES for (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid is C=C[C@H]1C/C(=C\COCOCC[Si](C)(C)C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)OCOCC[Si](C)(C)C)C[C@H](OCc3ccccc3)C2(C)C)O1.
What is the InChIKey of (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
The InChIKey is WPLKHVSOVXYBPJ-ZITHCOBKSA-N. The full InChI is InChI=1S/C41H70O10Si2/c1-11-34-23-33(17-18-45-30-46-19-21-52(5,6)7)24-37(50-34)28-41(44-4)40(2,3)38(48-29-32-15-13-12-14-16-32)26-36(51-41)25-35(27-39(42)43)49-31-47-20-22-53(8,9)10/h11-17,34-38H,1,18-31H2,2-10H3,(H,42,43)/b33-17+/t34-,35+,36+,37-,38-,41-/m0/s1.
What are the key properties of (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
(3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid has a molecular weight of 779.17 g/mol, XLogP of 8.67, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid is sourced from PubChem (CID 101395989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).