[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane

C41H64O6SSi — CID 154707384

IUPAC[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC/C(=C\[C@@H](C)C(CC1CCCC2(CCC(C)C(CCCOCc3ccccc3)O2)O1)S(=O)(=O)c1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H64O6SSi/c1-31-24-26-41(46-38(31)23-17-27-44-30-35-18-12-10-13-19-35)25-16-20-36(45-41)29-39(48(42,43)37-21-14-11-15-22-37)33(3)28-32(2)34(4)47-49(8,9)40(5,6)7/h10-15,18-19,21-22,28,31,33-34,36,38-39H,16-17,20,23-27,29-30H2,1-9H3/b32-28+/t31?,33-,34+,36?,38?,39?,41?/m1/s1
InChIKeyWKKPQVPVABGPOT-AODNWGDGSA-N
MW713.11 g/mol
LogP10.29
Rot. Bonds15

About [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane

[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 154707384) has the molecular formula C41H64O6SSi and a molecular weight of 713.11 g/mol. Its IUPAC name is [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID154707384
Molecular FormulaC41H64O6SSi
Molecular Weight713.11 g/mol
Exact Mass712.42
IUPAC Name[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC/C(=C\[C@@H](C)C(CC1CCCC2(CCC(C)C(CCCOCc3ccccc3)O2)O1)S(=O)(=O)c1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H64O6SSi/c1-31-24-26-41(46-38(31)23-17-27-44-30-35-18-12-10-13-19-35)25-16-20-36(45-41)29-39(48(42,43)37-21-14-11-15-22-37)33(3)28-32(2)34(4)47-49(8,9)40(5,6)7/h10-15,18-19,21-22,28,31,33-34,36,38-39H,16-17,20,23-27,29-30H2,1-9H3/b32-28+/t31?,33-,34+,36?,38?,39?,41?/m1/s1
InChIKeyWKKPQVPVABGPOT-AODNWGDGSA-N
XLogP10.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.11
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(1R,4S)-3-(benzenesulfonyl)-4-[(E)-2-(methoxymethoxymethyl)-7-phenylmethoxyhept-2-enyl]cyclopent-2-en-1-yl]oxy-tert-butyl-diphenylsilane
CID 13830730
[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 21607912
(2R,4RS,6E,10R,13RS,14R)-13-Benzyloxy-1,16-bis-(tert-butyldimethylsilyloxy)-2,6,10,14-tetramethyl-6-hexadecen-4-yl phenyl sulfone
CID 23727958
[(2S,3S,5R,6R)-3-[(1S,3R,8R,9R,10S,14S)-6,6-ditert-butyl-12,12-dimethyl-9-tri(propan-2-yl)silyloxy-2,5,7,11,13-pentaoxa-6-silatricyclo[8.4.0.03,8]tetradecan-14-yl]-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 102215803
1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-1-[(2R,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-prop-2-enyloxolan-3-yl]propan-2-ol
CID 134852540
[(2R,3S,4S,5R,6R)-2-(benzenesulfonyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-ethenyl-dimethylsilane
CID 134882903
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865

Frequently Asked Questions

What is the IUPAC name of [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 154707384) is [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane is C/C(=C\[C@@H](C)C(CC1CCCC2(CCC(C)C(CCCOCc3ccccc3)O2)O1)S(=O)(=O)c1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is WKKPQVPVABGPOT-AODNWGDGSA-N. The full InChI is InChI=1S/C41H64O6SSi/c1-31-24-26-41(46-38(31)23-17-27-44-30-35-18-12-10-13-19-35)25-16-20-36(45-41)29-39(48(42,43)37-21-14-11-15-22-37)33(3)28-32(2)34(4)47-49(8,9)40(5,6)7/h10-15,18-19,21-22,28,31,33-34,36,38-39H,16-17,20,23-27,29-30H2,1-9H3/b32-28+/t31?,33-,34+,36?,38?,39?,41?/m1/s1.
What are the key properties of [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 713.11 g/mol, XLogP of 10.29, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 154707384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).