tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane

C45H65IO6Si2 — CID 101214465

IUPACtert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane
SMILESC=CC(CC[C@@H](C[C@@H]1CCC[C@@H](CI)O1)OCc1ccc(OC)cc1)O[Si](C)(C)O[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C=C
InChIInChI=1S/C45H65IO6Si2/c1-10-35(3)44(34-49-54(45(4,5)6,42-21-14-12-15-22-42)43-23-16-13-17-24-43)52-53(8,9)51-37(11-2)29-30-39(31-40-19-18-20-41(32-46)50-40)48-33-36-25-27-38(47-7)28-26-36/h10-17,21-28,35,37,39-41,44H,1-2,18-20,29-34H2,3-9H3/t35-,37?,39+,40+,41+,44+/m1/s1
InChIKeyRMUMRVAZMHWBFN-PZRRTTNSSA-N
MW885.09 g/mol
LogP10.18
Rot. Bonds22

About tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane

tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane (PubChem CID 101214465) has the molecular formula C45H65IO6Si2 and a molecular weight of 885.09 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane
PubChem CID101214465
Molecular FormulaC45H65IO6Si2
Molecular Weight885.09 g/mol
Exact Mass884.34
IUPAC Nametert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane
SMILESC=CC(CC[C@@H](C[C@@H]1CCC[C@@H](CI)O1)OCc1ccc(OC)cc1)O[Si](C)(C)O[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C=C
InChIInChI=1S/C45H65IO6Si2/c1-10-35(3)44(34-49-54(45(4,5)6,42-21-14-12-15-22-42)43-23-16-13-17-24-43)52-53(8,9)51-37(11-2)29-30-39(31-40-19-18-20-41(32-46)50-40)48-33-36-25-27-38(47-7)28-26-36/h10-17,21-28,35,37,39-41,44H,1-2,18-20,29-34H2,3-9H3/t35-,37?,39+,40+,41+,44+/m1/s1
InChIKeyRMUMRVAZMHWBFN-PZRRTTNSSA-N
XLogP10.18
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.09
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane with MolForge

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Related Compounds

(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one
CID 11600334
(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one
CID 102361173
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane
CID 10463397
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane
CID 71726043
tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane
CID 46176772
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
tert-butyl-[5-[[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilyl]oxyhept-6-enoxy]-diphenylsilane
CID 11457085
tert-butyl-[(2R,3S)-2-ethenoxy-3-methylpent-4-enoxy]-diphenylsilane
CID 11749339
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-1-en-3-yl] (3R,4S)-4-methyl-3-phenylmethoxyhex-5-enoate
CID 24905945

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane (CID 101214465) is tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane is C=CC(CC[C@@H](C[C@@H]1CCC[C@@H](CI)O1)OCc1ccc(OC)cc1)O[Si](C)(C)O[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C=C.
What is the InChIKey of tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane?
The InChIKey is RMUMRVAZMHWBFN-PZRRTTNSSA-N. The full InChI is InChI=1S/C45H65IO6Si2/c1-10-35(3)44(34-49-54(45(4,5)6,42-21-14-12-15-22-42)43-23-16-13-17-24-43)52-53(8,9)51-37(11-2)29-30-39(31-40-19-18-20-41(32-46)50-40)48-33-36-25-27-38(47-7)28-26-36/h10-17,21-28,35,37,39-41,44H,1-2,18-20,29-34H2,3-9H3/t35-,37?,39+,40+,41+,44+/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane?
tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane has a molecular weight of 885.09 g/mol, XLogP of 10.18, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane is sourced from PubChem (CID 101214465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).