(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one

C43H64O6Si2 — CID 11251170

IUPAC(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
SMILESCOc1ccc(COC[C@@H](C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)/C(C)=C/[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C43H64O6Si2/c1-32(28-49-51(43(7,8)9,37-19-15-13-16-20-37)38-21-17-14-18-22-38)27-33(2)40(44)39(31-48-50(11,12)42(4,5)6)41(45)34(3)29-47-30-35-23-25-36(46-10)26-24-35/h13-27,32,34,39-40,44H,28-31H2,1-12H3/b33-27+/t32-,34-,39-,40-/m1/s1
InChIKeyOQFXPPJLRAEKBB-WXIWBHNOSA-N
MW733.15 g/mol
LogP8.57
Rot. Bonds18

About (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one

(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one (PubChem CID 11251170) has the molecular formula C43H64O6Si2 and a molecular weight of 733.15 g/mol. Its IUPAC name is (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one.

Molecular Properties

Compound Name(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
PubChem CID11251170
Molecular FormulaC43H64O6Si2
Molecular Weight733.15 g/mol
Exact Mass732.42
IUPAC Name(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
SMILESCOc1ccc(COC[C@@H](C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)/C(C)=C/[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C43H64O6Si2/c1-32(28-49-51(43(7,8)9,37-19-15-13-16-20-37)38-21-17-14-18-22-38)27-33(2)40(44)39(31-48-50(11,12)42(4,5)6)41(45)34(3)29-47-30-35-23-25-36(46-10)26-24-35/h13-27,32,34,39-40,44H,28-31H2,1-12H3/b33-27+/t32-,34-,39-,40-/m1/s1
InChIKeyOQFXPPJLRAEKBB-WXIWBHNOSA-N
XLogP8.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.15
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one with MolForge

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Related Compounds

(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
CID 135008819
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
CID 16726667
(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol
CID 166444797
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 16719518
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574

Frequently Asked Questions

What is the IUPAC name of (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one?
The IUPAC name of (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one (CID 11251170) is (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one.
What is the SMILES notation for (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one?
The canonical SMILES for (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one is COc1ccc(COC[C@@H](C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)/C(C)=C/[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one?
The InChIKey is OQFXPPJLRAEKBB-WXIWBHNOSA-N. The full InChI is InChI=1S/C43H64O6Si2/c1-32(28-49-51(43(7,8)9,37-19-15-13-16-20-37)38-21-17-14-18-22-38)27-33(2)40(44)39(31-48-50(11,12)42(4,5)6)41(45)34(3)29-47-30-35-23-25-36(46-10)26-24-35/h13-27,32,34,39-40,44H,28-31H2,1-12H3/b33-27+/t32-,34-,39-,40-/m1/s1.
What are the key properties of (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one?
(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one has a molecular weight of 733.15 g/mol, XLogP of 8.57, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one is sourced from PubChem (CID 11251170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).