tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane

C26H42O4SSi — CID 101161741

IUPACtert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
SMILESCc1ccc(S(=O)C[C@H]2C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)cc1
InChIInChI=1S/C26H42O4SSi/c1-21-14-16-24(17-15-21)31(27)20-23-19-22(29-26(5,6)30-23)13-11-9-10-12-18-28-32(7,8)25(2,3)4/h9-12,14-17,22-23H,13,18-20H2,1-8H3/b11-9-,12-10+/t22-,23+,31?/m0/s1
InChIKeyGOHQJULAKFBGAV-CBYXHZNASA-N
MW478.77 g/mol
LogP6.54
Rot. Bonds9

About tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane

tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane (PubChem CID 101161741) has the molecular formula C26H42O4SSi and a molecular weight of 478.77 g/mol. Its IUPAC name is tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
PubChem CID101161741
Molecular FormulaC26H42O4SSi
Molecular Weight478.77 g/mol
Exact Mass478.26
IUPAC Nametert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
SMILESCc1ccc(S(=O)C[C@H]2C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)cc1
InChIInChI=1S/C26H42O4SSi/c1-21-14-16-24(17-15-21)31(27)20-23-19-22(29-26(5,6)30-23)13-11-9-10-12-18-28-32(7,8)25(2,3)4/h9-12,14-17,22-23H,13,18-20H2,1-8H3/b11-9-,12-10+/t22-,23+,31?/m0/s1
InChIKeyGOHQJULAKFBGAV-CBYXHZNASA-N
XLogP6.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 56.54
H-Bond Donors ≤ 50
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

tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane
CID 11418855
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CID 9973667
1-Methyl-4-[3-methyl-1-(2-methylene-3,3-diethoxybutyl)but-2-enylsulfonyl]benzene
CID 129745556
(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 134880378
tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane
CID 134941152
2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
CID 134970403
(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol
CID 135012723
[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate
CID 139182732
tert-butyl-[2-[5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2H-furan-2-yl]ethoxy]-dimethylsilane
CID 154711724
tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane
CID 10555914
tert-butyl-[5-(3,4-dihydro-2H-pyran-6-yl)-5-(4-methylphenyl)sulfonylpentoxy]-dimethylsilane
CID 21637127
(6R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-1,3-dioxane
CID 174946551

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane (CID 101161741) is tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane is Cc1ccc(S(=O)C[C@H]2C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)cc1.
What is the InChIKey of tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane?
The InChIKey is GOHQJULAKFBGAV-CBYXHZNASA-N. The full InChI is InChI=1S/C26H42O4SSi/c1-21-14-16-24(17-15-21)31(27)20-23-19-22(29-26(5,6)30-23)13-11-9-10-12-18-28-32(7,8)25(2,3)4/h9-12,14-17,22-23H,13,18-20H2,1-8H3/b11-9-,12-10+/t22-,23+,31?/m0/s1.
What are the key properties of tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane?
tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane has a molecular weight of 478.77 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane is sourced from PubChem (CID 101161741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).