(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol

C21H36O3SSi — CID 134933014

IUPAC(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol
SMILESCc1ccc([S@](=O)/C(=C/C(C)C)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O3SSi/c1-15(2)14-19(25(23)18-12-10-16(3)11-13-18)20(22)17(4)24-26(8,9)21(5,6)7/h10-15,17,20,22H,1-9H3/b19-14+/t17-,20-,25-/m0/s1
InChIKeyQDCUXRMXVNILEV-ZRQWLLHOSA-N
MW396.67 g/mol
LogP5.41
Rot. Bonds7

About (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol

(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol (PubChem CID 134933014) has the molecular formula C21H36O3SSi and a molecular weight of 396.67 g/mol. Its IUPAC name is (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol
PubChem CID134933014
Molecular FormulaC21H36O3SSi
Molecular Weight396.67 g/mol
Exact Mass396.22
IUPAC Name(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol
SMILESCc1ccc([S@](=O)/C(=C/C(C)C)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O3SSi/c1-15(2)14-19(25(23)18-12-10-16(3)11-13-18)20(22)17(4)24-26(8,9)21(5,6)7/h10-15,17,20,22H,1-9H3/b19-14+/t17-,20-,25-/m0/s1
InChIKeyQDCUXRMXVNILEV-ZRQWLLHOSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286
(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296290
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol
CID 13461783
(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296281
(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol
CID 14815249
[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 101488289
(2E)-7-methyl-5-(4-methylphenyl)sulfonylocta-2,5,6-trien-4-ol
CID 101873487
2,6-Dimethyl-4-(4-methylphenyl)sulfonylhepta-1,4,5-trien-3-ol
CID 101873489
Tosyl-isopropylidene glycerol
CID 129725904
(E,1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenyl-3-trimethylsilylprop-2-en-1-ol
CID 134880456

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol?
The IUPAC name of (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol (CID 134933014) is (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol.
What is the SMILES notation for (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol?
The canonical SMILES for (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol is Cc1ccc([S@](=O)/C(=C/C(C)C)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol?
The InChIKey is QDCUXRMXVNILEV-ZRQWLLHOSA-N. The full InChI is InChI=1S/C21H36O3SSi/c1-15(2)14-19(25(23)18-12-10-16(3)11-13-18)20(22)17(4)24-26(8,9)21(5,6)7/h10-15,17,20,22H,1-9H3/b19-14+/t17-,20-,25-/m0/s1.
What are the key properties of (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol?
(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol has a molecular weight of 396.67 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol is sourced from PubChem (CID 134933014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).