(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol

C31H38O3SSi — CID 134941140

IUPAC(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
SMILESCc1ccc([S@](=O)C(/C=C\CO)=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38O3SSi/c1-25-18-21-28(22-19-25)35(33)27(13-12-24-32)23-20-26(2)34-36(31(3,4)5,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-19,21-23,26,32H,20,24H2,1-5H3/b13-12-,27-23-/t26?,35-/m1/s1
InChIKeyWPTLPWKPOUBIPC-YQTBIESZSA-N
MW518.80 g/mol
LogP5.89
Rot. Bonds10

About (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol

(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol (PubChem CID 134941140) has the molecular formula C31H38O3SSi and a molecular weight of 518.80 g/mol. Its IUPAC name is (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol.

Molecular Properties

Compound Name(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
PubChem CID134941140
Molecular FormulaC31H38O3SSi
Molecular Weight518.80 g/mol
Exact Mass518.23
IUPAC Name(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
SMILESCc1ccc([S@](=O)C(/C=C\CO)=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38O3SSi/c1-25-18-21-28(22-19-25)35(33)27(13-12-24-32)23-20-26(2)34-36(31(3,4)5,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-19,21-23,26,32H,20,24H2,1-5H3/b13-12-,27-23-/t26?,35-/m1/s1
InChIKeyWPTLPWKPOUBIPC-YQTBIESZSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol
CID 14815249
(1E)-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol
CID 101873485
(2E)-7-methyl-5-(4-methylphenyl)sulfonylocta-2,5,6-trien-4-ol
CID 101873487
(E,1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenyl-3-trimethylsilylprop-2-en-1-ol
CID 134880456
(2Z)-4-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpenta-2,4-dien-1-ol
CID 134882407
(2S,3Z)-5-[(S)-(4-methylphenyl)sulfinyl]-4-phenylhexa-3,5-dien-2-ol
CID 134882408
(2R,3Z)-5-[(S)-(4-methylphenyl)sulfinyl]-4-phenylhexa-3,5-dien-2-ol
CID 134882489
(2Z,4Z)-4-[(S)-(4-methylphenyl)sulfinyl]-3-phenylhexa-2,4-dien-1-ol
CID 134882490
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
CID 134887408
(3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol
CID 134894965
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol
CID 134930775

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol?
The IUPAC name of (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol (CID 134941140) is (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol.
What is the SMILES notation for (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol?
The canonical SMILES for (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol is Cc1ccc([S@](=O)C(/C=C\CO)=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol?
The InChIKey is WPTLPWKPOUBIPC-YQTBIESZSA-N. The full InChI is InChI=1S/C31H38O3SSi/c1-25-18-21-28(22-19-25)35(33)27(13-12-24-32)23-20-26(2)34-36(31(3,4)5,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-19,21-23,26,32H,20,24H2,1-5H3/b13-12-,27-23-/t26?,35-/m1/s1.
What are the key properties of (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol?
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol has a molecular weight of 518.80 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol is sourced from PubChem (CID 134941140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).