(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol

C36H38O2SSi — CID 134887408

IUPAC(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
SMILESC=C[C@@H]([C@H](O)CCC/C=C/C=C/[S@@](=O)c1ccc(C)cc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38O2SSi/c1-3-36(35(37)24-16-5-4-6-17-29-39(38)31-27-25-30(2)26-28-31)40(32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h3-4,6-15,17-23,25-29,35-37H,1,5,16,24H2,2H3/b6-4+,29-17+/t35-,36+,39-/m1/s1
InChIKeyYCDJNPPSQUNUPI-ISNJBPCOSA-N
MW562.85 g/mol
LogP6.43
Rot. Bonds13

About (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol

(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol (PubChem CID 134887408) has the molecular formula C36H38O2SSi and a molecular weight of 562.85 g/mol. Its IUPAC name is (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol.

Molecular Properties

Compound Name(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
PubChem CID134887408
Molecular FormulaC36H38O2SSi
Molecular Weight562.85 g/mol
Exact Mass562.24
IUPAC Name(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
SMILESC=C[C@@H]([C@H](O)CCC/C=C/C=C/[S@@](=O)c1ccc(C)cc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38O2SSi/c1-3-36(35(37)24-16-5-4-6-17-29-39(38)31-27-25-30(2)26-28-31)40(32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h3-4,6-15,17-23,25-29,35-37H,1,5,16,24H2,2H3/b6-4+,29-17+/t35-,36+,39-/m1/s1
InChIKeyYCDJNPPSQUNUPI-ISNJBPCOSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol with MolForge

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Related Compounds

1-[3-(Benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 163673095
3-(Benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
CID 163722301
(1R)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038743
(1S)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038744
Tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
CID 134941140
(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol
CID 135012723
(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
CID 139091735
2-Methyl-6-methylidene-7-(4-methylphenyl)sulfonyl-8-trimethylsilyloctan-4-ol
CID 11014449
(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol
CID 23245908
(2S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-ol
CID 10893996
1-(4-Benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol
CID 18985108

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol?
The IUPAC name of (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol (CID 134887408) is (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol.
What is the SMILES notation for (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol?
The canonical SMILES for (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol is C=C[C@@H]([C@H](O)CCC/C=C/C=C/[S@@](=O)c1ccc(C)cc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol?
The InChIKey is YCDJNPPSQUNUPI-ISNJBPCOSA-N. The full InChI is InChI=1S/C36H38O2SSi/c1-3-36(35(37)24-16-5-4-6-17-29-39(38)31-27-25-30(2)26-28-31)40(32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h3-4,6-15,17-23,25-29,35-37H,1,5,16,24H2,2H3/b6-4+,29-17+/t35-,36+,39-/m1/s1.
What are the key properties of (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol?
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol has a molecular weight of 562.85 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol is sourced from PubChem (CID 134887408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).