(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol

C23H38O4SSi — CID 135012723

IUPAC(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol
SMILESCc1ccc(S(=O)C[C@H](O)C[C@@H](O)C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H38O4SSi/c1-19-12-14-22(15-13-19)28(26)18-21(25)17-20(24)11-9-7-8-10-16-27-29(5,6)23(2,3)4/h7-10,12-15,20-21,24-25H,11,16-18H2,1-6H3/b9-7-,10-8+/t20-,21+,28?/m0/s1
InChIKeyBSPARPKDGATWHE-NDNSBVMJSA-N
MW438.71 g/mol
LogP4.74
Rot. Bonds11

About (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol

(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol (PubChem CID 135012723) has the molecular formula C23H38O4SSi and a molecular weight of 438.71 g/mol. Its IUPAC name is (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol.

Molecular Properties

Compound Name(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol
PubChem CID135012723
Molecular FormulaC23H38O4SSi
Molecular Weight438.71 g/mol
Exact Mass438.23
IUPAC Name(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol
SMILESCc1ccc(S(=O)C[C@H](O)C[C@@H](O)C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H38O4SSi/c1-19-12-14-22(15-13-19)28(26)18-21(25)17-20(24)11-9-7-8-10-16-27-29(5,6)23(2,3)4/h7-10,12-15,20-21,24-25H,11,16-18H2,1-6H3/b9-7-,10-8+/t20-,21+,28?/m0/s1
InChIKeyBSPARPKDGATWHE-NDNSBVMJSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.71
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549449
(1S,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549450
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol
CID 12512857
trimethyl-[(2E)-2-[[(R)-(4-methylphenyl)sulfinyl]methylidene]hexoxy]silane
CID 13610767
(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol
CID 14815249
(E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol
CID 15153424
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
Tert-butyl-dimethyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]silane
CID 73112372

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol?
The IUPAC name of (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol (CID 135012723) is (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol.
What is the SMILES notation for (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol?
The canonical SMILES for (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol is Cc1ccc(S(=O)C[C@H](O)C[C@@H](O)C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol?
The InChIKey is BSPARPKDGATWHE-NDNSBVMJSA-N. The full InChI is InChI=1S/C23H38O4SSi/c1-19-12-14-22(15-13-19)28(26)18-21(25)17-20(24)11-9-7-8-10-16-27-29(5,6)23(2,3)4/h7-10,12-15,20-21,24-25H,11,16-18H2,1-6H3/b9-7-,10-8+/t20-,21+,28?/m0/s1.
What are the key properties of (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol?
(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol has a molecular weight of 438.71 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol is sourced from PubChem (CID 135012723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).