[(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate

C41H64O7Si2 — CID 11204883

IUPAC[(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]1/C(=C(\C)COC(C)=O)[C@@H](O)C[C@](C)(OCOC)[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]12
InChIInChI=1S/C41H64O7Si2/c1-12-49(13-2,14-3)48-39-37(29(4)27-45-31(6)42)35(43)26-41(10,46-28-44-11)34-25-36(30(5)38(34)39)47-50(40(7,8)9,32-21-17-15-18-22-32)33-23-19-16-20-24-33/h15-24,30,34-36,38-39,43H,12-14,25-28H2,1-11H3/b37-29+/t30-,34-,35-,36-,38+,39+,41-/m0/s1
InChIKeyLHUVNKJAWFRWFE-YEIJIUPQSA-N
MW725.13 g/mol
LogP7.62
Rot. Bonds14

About [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate

[(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate (PubChem CID 11204883) has the molecular formula C41H64O7Si2 and a molecular weight of 725.13 g/mol. Its IUPAC name is [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate
PubChem CID11204883
Molecular FormulaC41H64O7Si2
Molecular Weight725.13 g/mol
Exact Mass724.42
IUPAC Name[(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]1/C(=C(\C)COC(C)=O)[C@@H](O)C[C@](C)(OCOC)[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]12
InChIInChI=1S/C41H64O7Si2/c1-12-49(13-2,14-3)48-39-37(29(4)27-45-31(6)42)35(43)26-41(10,46-28-44-11)34-25-36(30(5)38(34)39)47-50(40(7,8)9,32-21-17-15-18-22-32)33-23-19-16-20-24-33/h15-24,30,34-36,38-39,43H,12-14,25-28H2,1-11H3/b37-29+/t30-,34-,35-,36-,38+,39+,41-/m0/s1
InChIKeyLHUVNKJAWFRWFE-YEIJIUPQSA-N
XLogP7.62
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.13
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate with MolForge

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Related Compounds

tert-butyl-diphenyl-[(2R,3R,5S,6R)-2,4,6-tris(methoxymethoxy)-3,5-bis(triethylsilyloxy)cyclohexyl]oxysilane
CID 46702416
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
2-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]prop-2-enyl acetate
CID 10939389
methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 171783207
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
(1S,2R,3S,4S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-6-(2-methyloxiran-2-yl)cyclohexan-1-ol
CID 11467037
[(1R,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-formylcyclobutyl]methyl acetate
CID 23255964
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681897
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
CID 11718250
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
CID 101235603

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate?
The IUPAC name of [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate (CID 11204883) is [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate.
What is the SMILES notation for [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate?
The canonical SMILES for [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate is CC[Si](CC)(CC)O[C@@H]1/C(=C(\C)COC(C)=O)[C@@H](O)C[C@](C)(OCOC)[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]12.
What is the InChIKey of [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate?
The InChIKey is LHUVNKJAWFRWFE-YEIJIUPQSA-N. The full InChI is InChI=1S/C41H64O7Si2/c1-12-49(13-2,14-3)48-39-37(29(4)27-45-31(6)42)35(43)26-41(10,46-28-44-11)34-25-36(30(5)38(34)39)47-50(40(7,8)9,32-21-17-15-18-22-32)33-23-19-16-20-24-33/h15-24,30,34-36,38-39,43H,12-14,25-28H2,1-11H3/b37-29+/t30-,34-,35-,36-,38+,39+,41-/m0/s1.
What are the key properties of [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate?
[(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate has a molecular weight of 725.13 g/mol, XLogP of 7.62, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate is sourced from PubChem (CID 11204883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).