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

C25H40O6SSi — CID 10696611

IUPACtert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
SMILESCc1ccc(S(=O)(=O)CC[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/C25H40O6SSi/c1-18-9-11-21(12-10-18)32(26,27)14-13-19-15-20(31-33(7,8)24(2,3)4)16-22(29-19)23-17-28-25(5,6)30-23/h9-12,15,19,22-23H,13-14,16-17H2,1-8H3/t19-,22-,23+/m0/s1
InChIKeyRQAKYSFKDQYQSP-AJSBUHFISA-N
MW496.74 g/mol
LogP5.37
Rot. Bonds7

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

tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane (PubChem CID 10696611) has the molecular formula C25H40O6SSi and a molecular weight of 496.74 g/mol. Its IUPAC name is tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
PubChem CID10696611
Molecular FormulaC25H40O6SSi
Molecular Weight496.74 g/mol
Exact Mass496.23
IUPAC Nametert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
SMILESCc1ccc(S(=O)(=O)CC[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/C25H40O6SSi/c1-18-9-11-21(12-10-18)32(26,27)14-13-19-15-20(31-33(7,8)24(2,3)4)16-22(29-19)23-17-28-25(5,6)30-23/h9-12,15,19,22-23H,13-14,16-17H2,1-8H3/t19-,22-,23+/m0/s1
InChIKeyRQAKYSFKDQYQSP-AJSBUHFISA-N
XLogP5.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 55.37
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

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CID 11418855
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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
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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
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CID 134840177
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CID 154711724
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CID 10555914
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CID 18658720
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CID 70099709
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CID 87956964

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane (CID 10696611) is tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane is Cc1ccc(S(=O)(=O)CC[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-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The InChIKey is RQAKYSFKDQYQSP-AJSBUHFISA-N. The full InChI is InChI=1S/C25H40O6SSi/c1-18-9-11-21(12-10-18)32(26,27)14-13-19-15-20(31-33(7,8)24(2,3)4)16-22(29-19)23-17-28-25(5,6)30-23/h9-12,15,19,22-23H,13-14,16-17H2,1-8H3/t19-,22-,23+/m0/s1.
What are the key properties of tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane has a molecular weight of 496.74 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane is sourced from PubChem (CID 10696611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).