[(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate

C33H64O8Si2 — CID 25137606

IUPAC[(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
SMILESCCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@](C)([C@@H](O)[C@@H](C)C(=O)OC)O[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O8Si2/c1-15-19-20-26(40-42(13,14)32(8,9)10)21-22-27(34)38-28-23(5)30(41-43(16-2,17-3)18-4)33(11,39-25(28)7)29(35)24(6)31(36)37-12/h21-26,28-30,35H,15-20H2,1-14H3/b22-21+/t23-,24-,25+,26+,28-,29+,30+,33-/m1/s1
InChIKeyGJBJCMOMJQVGIQ-SSRIRBMOSA-N
MW645.04 g/mol
LogP7.41
Rot. Bonds16

About [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate

[(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate (PubChem CID 25137606) has the molecular formula C33H64O8Si2 and a molecular weight of 645.04 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
PubChem CID25137606
Molecular FormulaC33H64O8Si2
Molecular Weight645.04 g/mol
Exact Mass644.41
IUPAC Name[(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
SMILESCCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@](C)([C@@H](O)[C@@H](C)C(=O)OC)O[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O8Si2/c1-15-19-20-26(40-42(13,14)32(8,9)10)21-22-27(34)38-28-23(5)30(41-43(16-2,17-3)18-4)33(11,39-25(28)7)29(35)24(6)31(36)37-12/h21-26,28-30,35H,15-20H2,1-14H3/b22-21+/t23-,24-,25+,26+,28-,29+,30+,33-/m1/s1
InChIKeyGJBJCMOMJQVGIQ-SSRIRBMOSA-N
XLogP7.41
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.04
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate (CID 25137606) is [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate is CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@](C)([C@@H](O)[C@@H](C)C(=O)OC)O[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate?
The InChIKey is GJBJCMOMJQVGIQ-SSRIRBMOSA-N. The full InChI is InChI=1S/C33H64O8Si2/c1-15-19-20-26(40-42(13,14)32(8,9)10)21-22-27(34)38-28-23(5)30(41-43(16-2,17-3)18-4)33(11,39-25(28)7)29(35)24(6)31(36)37-12/h21-26,28-30,35H,15-20H2,1-14H3/b22-21+/t23-,24-,25+,26+,28-,29+,30+,33-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate?
[(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate has a molecular weight of 645.04 g/mol, XLogP of 7.41, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate is sourced from PubChem (CID 25137606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).