methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate

C34H42O5SSi — CID 15953223

IUPACmethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@@H](OC)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C34H42O5SSi/c1-25(33(35)37-6)22-31(30-23-26(36-5)24-32(38-30)40-27-16-10-7-11-17-27)39-41(34(2,3)4,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-22,26,30-32H,23-24H2,1-6H3/b25-22+/t26-,30-,31-,32+/m1/s1
InChIKeyPQAOAHPJGIXFRP-FJKXRDFQSA-N
MW590.86 g/mol
LogP6.36
Rot. Bonds10

About methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate

methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate (PubChem CID 15953223) has the molecular formula C34H42O5SSi and a molecular weight of 590.86 g/mol. Its IUPAC name is methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate
PubChem CID15953223
Molecular FormulaC34H42O5SSi
Molecular Weight590.86 g/mol
Exact Mass590.25
IUPAC Namemethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@@H](OC)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C34H42O5SSi/c1-25(33(35)37-6)22-31(30-23-26(36-5)24-32(38-30)40-27-16-10-7-11-17-27)39-41(34(2,3)4,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-22,26,30-32H,23-24H2,1-6H3/b25-22+/t26-,30-,31-,32+/m1/s1
InChIKeyPQAOAHPJGIXFRP-FJKXRDFQSA-N
XLogP6.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2R,4R,6R)-4,6-dimethoxyoxan-2-yl]acetaldehyde
CID 70677506
(2R,4R,6R)-6-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-4-methoxyoxan-2-ol
CID 171124063
2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
CID 100971404
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate
CID 10694232
methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyacetate
CID 46899489
[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate
CID 11585199
tert-butyl-[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methylbut-2-enoxy]-diphenylsilane
CID 11317720
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 174721555
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-enoate
CID 10319406

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate (CID 15953223) is methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@@H](OC)C[C@H](Sc2ccccc2)O1.
What is the InChIKey of methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate?
The InChIKey is PQAOAHPJGIXFRP-FJKXRDFQSA-N. The full InChI is InChI=1S/C34H42O5SSi/c1-25(33(35)37-6)22-31(30-23-26(36-5)24-32(38-30)40-27-16-10-7-11-17-27)39-41(34(2,3)4,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-22,26,30-32H,23-24H2,1-6H3/b25-22+/t26-,30-,31-,32+/m1/s1.
What are the key properties of methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate?
methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate has a molecular weight of 590.86 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 15953223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).