tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane

C26H42O6SSi — CID 11038522

IUPACtert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
SMILESCc1ccc(S(=O)(=O)CCC[C@@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H]3COC(C)(C)O3)O2)cc1
InChIInChI=1S/C26H42O6SSi/c1-19-11-13-22(14-12-19)33(27,28)15-9-10-20-16-21(32-34(7,8)25(2,3)4)17-23(30-20)24-18-29-26(5,6)31-24/h11-14,16,20,23-24H,9-10,15,17-18H2,1-8H3/t20-,23-,24+/m1/s1
InChIKeyRIKXVEUBJJZVOI-HUVFLSCGSA-N
MW510.77 g/mol
LogP5.76
Rot. Bonds8

About tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane

tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane (PubChem CID 11038522) has the molecular formula C26H42O6SSi and a molecular weight of 510.77 g/mol. Its IUPAC name is tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
PubChem CID11038522
Molecular FormulaC26H42O6SSi
Molecular Weight510.77 g/mol
Exact Mass510.25
IUPAC Nametert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
SMILESCc1ccc(S(=O)(=O)CCC[C@@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H]3COC(C)(C)O3)O2)cc1
InChIInChI=1S/C26H42O6SSi/c1-19-11-13-22(14-12-19)33(27,28)15-9-10-20-16-21(32-34(7,8)25(2,3)4)17-23(30-20)24-18-29-26(5,6)31-24/h11-14,16,20,23-24H,9-10,15,17-18H2,1-8H3/t20-,23-,24+/m1/s1
InChIKeyRIKXVEUBJJZVOI-HUVFLSCGSA-N
XLogP5.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]tetrahydrofuran-2-yl]pyran-4-one
CID 122606040
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
[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane
CID 134840173
[(4S)-5-(benzenesulfonyl)-4-cyclopent-3-en-1-yloxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane
CID 134840174
[(2S,4S)-4-(benzenesulfonyl)-2-ethenyl-1,10-dioxaspiro[4.5]dec-6-en-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134840177
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
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
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 18658720
(3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole
CID 70099709
[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 87956964

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane (CID 11038522) is tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane is Cc1ccc(S(=O)(=O)CCC[C@@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H]3COC(C)(C)O3)O2)cc1.
What is the InChIKey of tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The InChIKey is RIKXVEUBJJZVOI-HUVFLSCGSA-N. The full InChI is InChI=1S/C26H42O6SSi/c1-19-11-13-22(14-12-19)33(27,28)15-9-10-20-16-21(32-34(7,8)25(2,3)4)17-23(30-20)24-18-29-26(5,6)31-24/h11-14,16,20,23-24H,9-10,15,17-18H2,1-8H3/t20-,23-,24+/m1/s1.
What are the key properties of tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane has a molecular weight of 510.77 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11038522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).