[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane

C27H44O5SSi — CID 134886730

IUPAC[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
SMILESCO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C27H44O5SSi/c1-22(2)34(23(3)4,24(5)6)31-20-12-11-14-25-15-13-18-27(30-7,32-25)19-21-33(28,29)26-16-9-8-10-17-26/h8-11,13-17,22-25H,12,18-21H2,1-7H3/b14-11+/t25-,27-/m0/s1
InChIKeyKZLCMWRJGQFQDD-HIUPNADASA-N
MW508.80 g/mol
LogP6.68
Rot. Bonds13

About [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane

[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane (PubChem CID 134886730) has the molecular formula C27H44O5SSi and a molecular weight of 508.80 g/mol. Its IUPAC name is [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
PubChem CID134886730
Molecular FormulaC27H44O5SSi
Molecular Weight508.80 g/mol
Exact Mass508.27
IUPAC Name[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
SMILESCO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C27H44O5SSi/c1-22(2)34(23(3)4,24(5)6)31-20-12-11-14-25-15-13-18-27(30-7,32-25)19-21-33(28,29)26-16-9-8-10-17-26/h8-11,13-17,22-25H,12,18-21H2,1-7H3/b14-11+/t25-,27-/m0/s1
InChIKeyKZLCMWRJGQFQDD-HIUPNADASA-N
XLogP6.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
[1-(Benzenesulfonyl)-2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-trimethylsilane
CID 12842285
(2R,6R)-2-[1-(benzenesulfonyl)ethyl]-6-ethyl-5-methyl-3,6-dihydro-2H-pyran
CID 15231931
[(E)-4-(benzenesulfonyl)but-3-en-2-yl]oxy-tri(propan-2-yl)silane
CID 15935843
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109
[(E,4S)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 102316114
[(2S,4S)-4-(benzenesulfonyl)-2-ethenyl-1,10-dioxaspiro[4.5]dec-6-en-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134840177
[(E,4S)-4-[(2S,3R)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 134882652
[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate
CID 134887132
tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
CID 134963490
[(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate
CID 134982554
[(Z)-1-(benzenesulfonyl)-2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyloxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-triethylsilane
CID 138980717

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane (CID 134886730) is [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane is CO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C)O1.
What is the InChIKey of [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
The InChIKey is KZLCMWRJGQFQDD-HIUPNADASA-N. The full InChI is InChI=1S/C27H44O5SSi/c1-22(2)34(23(3)4,24(5)6)31-20-12-11-14-25-15-13-18-27(30-7,32-25)19-21-33(28,29)26-16-9-8-10-17-26/h8-11,13-17,22-25H,12,18-21H2,1-7H3/b14-11+/t25-,27-/m0/s1.
What are the key properties of [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane has a molecular weight of 508.80 g/mol, XLogP of 6.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 134886730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).