[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane

C33H50O6SSi — CID 11273440

IUPAC[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane
SMILESCOc1ccc(CO[C@H](CCS(=O)(=O)c2ccccc2)[C@]2(C)CC[C@H]([C@](C)(CCC=C(C)C)O[Si](C)(C)C)O2)cc1
InChIInChI=1S/C33H50O6SSi/c1-26(2)13-12-22-33(4,39-41(6,7)8)31-20-23-32(3,38-31)30(37-25-27-16-18-28(36-5)19-17-27)21-24-40(34,35)29-14-10-9-11-15-29/h9-11,13-19,30-31H,12,20-25H2,1-8H3/t30-,31-,32+,33+/m1/s1
InChIKeyKCDGUMHHODRDAG-FYZVQMPESA-N
MW602.91 g/mol
LogP7.74
Rot. Bonds15

About [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane

[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane (PubChem CID 11273440) has the molecular formula C33H50O6SSi and a molecular weight of 602.91 g/mol. Its IUPAC name is [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane
PubChem CID11273440
Molecular FormulaC33H50O6SSi
Molecular Weight602.91 g/mol
Exact Mass602.31
IUPAC Name[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane
SMILESCOc1ccc(CO[C@H](CCS(=O)(=O)c2ccccc2)[C@]2(C)CC[C@H]([C@](C)(CCC=C(C)C)O[Si](C)(C)C)O2)cc1
InChIInChI=1S/C33H50O6SSi/c1-26(2)13-12-22-33(4,39-41(6,7)8)31-20-23-32(3,38-31)30(37-25-27-16-18-28(36-5)19-17-27)21-24-40(34,35)29-14-10-9-11-15-29/h9-11,13-19,30-31H,12,20-25H2,1-8H3/t30-,31-,32+,33+/m1/s1
InChIKeyKCDGUMHHODRDAG-FYZVQMPESA-N
XLogP7.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,5R)-2-methyl-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]oxolane-2-carboxylate
CID 11221578
(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
CID 11486607
(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol
CID 56647722
[(2R,6R,10S,14S)-2-[2-(benzenesulfonyl)ethyl]-6,10,14,18-tetramethyl-6,10,14-tris(triethylsilyloxy)nonadec-17-en-2-yl]oxy-triethylsilane
CID 11412090
(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
CID 71425675
ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate
CID 14059925
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 24801071
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
CID 10903767

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane?
The IUPAC name of [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane (CID 11273440) is [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane is COc1ccc(CO[C@H](CCS(=O)(=O)c2ccccc2)[C@]2(C)CC[C@H]([C@](C)(CCC=C(C)C)O[Si](C)(C)C)O2)cc1.
What is the InChIKey of [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane?
The InChIKey is KCDGUMHHODRDAG-FYZVQMPESA-N. The full InChI is InChI=1S/C33H50O6SSi/c1-26(2)13-12-22-33(4,39-41(6,7)8)31-20-23-32(3,38-31)30(37-25-27-16-18-28(36-5)19-17-27)21-24-40(34,35)29-14-10-9-11-15-29/h9-11,13-19,30-31H,12,20-25H2,1-8H3/t30-,31-,32+,33+/m1/s1.
What are the key properties of [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane?
[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane has a molecular weight of 602.91 g/mol, XLogP of 7.74, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 11273440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).