(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid

C63H112O17Si3 — CID 11434795

IUPAC(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
SMILESCCC/C=C/C=C/C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@@H](C[C@@H](O)[C@@H](C)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)/C=C/[C@H]1CC(OC)(OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)O[Si](CC)(CC)CC)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)O1
InChIInChI=1S/C63H112O17Si3/c1-22-29-30-31-32-33-54(67)75-57-49-39-55(68)74-56(49)51(40-50(64)44(8)78-82(23-2,24-3)25-4)77-63(57,72-19)59(12,13)35-34-45-41-61(69-16,70-17)42-48(73-45)43-62(71-18)60(14,15)52(80-81(20,21)58(9,10)11)37-46(76-62)36-47(38-53(65)66)79-83(26-5,27-6)28-7/h30-35,39,44-48,50-52,56-57,64H,22-29,36-38,40-43H2,1-21H3,(H,65,66)/b31-30+,33-32+,35-34+/t44-,45+,46-,47-,48+,50-,51-,52+,56+,57+,62+,63-/m1/s1
InChIKeyLYOAIWCKEDOAOR-IHRRYYCZSA-N
MW1225.83 g/mol
LogP12.88
Rot. Bonds33

About (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid

(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid (PubChem CID 11434795) has the molecular formula C63H112O17Si3 and a molecular weight of 1225.83 g/mol. Its IUPAC name is (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
PubChem CID11434795
Molecular FormulaC63H112O17Si3
Molecular Weight1225.83 g/mol
Exact Mass1224.72
IUPAC Name(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
SMILESCCC/C=C/C=C/C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@@H](C[C@@H](O)[C@@H](C)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)/C=C/[C@H]1CC(OC)(OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)O[Si](CC)(CC)CC)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)O1
InChIInChI=1S/C63H112O17Si3/c1-22-29-30-31-32-33-54(67)75-57-49-39-55(68)74-56(49)51(40-50(64)44(8)78-82(23-2,24-3)25-4)77-63(57,72-19)59(12,13)35-34-45-41-61(69-16,70-17)42-48(73-45)43-62(71-18)60(14,15)52(80-81(20,21)58(9,10)11)37-46(76-62)36-47(38-53(65)66)79-83(26-5,27-6)28-7/h30-35,39,44-48,50-52,56-57,64H,22-29,36-38,40-43H2,1-21H3,(H,65,66)/b31-30+,33-32+,35-34+/t44-,45+,46-,47-,48+,50-,51-,52+,56+,57+,62+,63-/m1/s1
InChIKeyLYOAIWCKEDOAOR-IHRRYYCZSA-N
XLogP12.88
TPSA202.43 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.83
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid with MolForge

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Related Compounds

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Bryostatin
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Bryostatin 2
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CID 22524140

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
The IUPAC name of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid (CID 11434795) is (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid.
What is the SMILES notation for (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
The canonical SMILES for (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid is CCC/C=C/C=C/C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@@H](C[C@@H](O)[C@@H](C)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)/C=C/[C@H]1CC(OC)(OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)O[Si](CC)(CC)CC)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)O1.
What is the InChIKey of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
The InChIKey is LYOAIWCKEDOAOR-IHRRYYCZSA-N. The full InChI is InChI=1S/C63H112O17Si3/c1-22-29-30-31-32-33-54(67)75-57-49-39-55(68)74-56(49)51(40-50(64)44(8)78-82(23-2,24-3)25-4)77-63(57,72-19)59(12,13)35-34-45-41-61(69-16,70-17)42-48(73-45)43-62(71-18)60(14,15)52(80-81(20,21)58(9,10)11)37-46(76-62)36-47(38-53(65)66)79-83(26-5,27-6)28-7/h30-35,39,44-48,50-52,56-57,64H,22-29,36-38,40-43H2,1-21H3,(H,65,66)/b31-30+,33-32+,35-34+/t44-,45+,46-,47-,48+,50-,51-,52+,56+,57+,62+,63-/m1/s1.
What are the key properties of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid has a molecular weight of 1225.83 g/mol, XLogP of 12.88, 33 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[(E)-3-[(4S,5S,7R,7aS)-7-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]oxy-2-oxo-7,7a-dihydro-4H-furo[2,3-c]pyran-5-yl]-3-methylbut-1-enyl]-4,4-dimethoxyoxan-2-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid is sourced from PubChem (CID 11434795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).