tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane

C31H38O3SSi — CID 134941152

IUPACtert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane
SMILESCc1ccc([S@](=O)[C@@H]2C=CCO[C@H]2CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38O3SSi/c1-24-18-20-26(21-19-24)35(32)30-17-12-22-33-29(30)23-25(2)34-36(31(3,4)5,27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-21,25,29-30H,22-23H2,1-5H3/t25?,29-,30+,35-/m0/s1
InChIKeyUUDPUILHTKKSSI-YTIZTFTDSA-N
MW518.80 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane

tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane (PubChem CID 134941152) has the molecular formula C31H38O3SSi and a molecular weight of 518.80 g/mol. Its IUPAC name is tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane
PubChem CID134941152
Molecular FormulaC31H38O3SSi
Molecular Weight518.80 g/mol
Exact Mass518.23
IUPAC Nametert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane
SMILESCc1ccc([S@](=O)[C@@H]2C=CCO[C@H]2CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38O3SSi/c1-24-18-20-26(21-19-24)35(32)30-17-12-22-33-29(30)23-25(2)34-36(31(3,4)5,27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-21,25,29-30H,22-23H2,1-5H3/t25?,29-,30+,35-/m0/s1
InChIKeyUUDPUILHTKKSSI-YTIZTFTDSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
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
Tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
(2S,3R)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134927933
(3R)-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134930831
(3R,6S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134930832
(3R,6R)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134930833
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
CID 134941140
tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
CID 138983507
tert-butyl-[[(2R,3S,4S)-4-fluoro-1-oxo-3-phenylmethoxythiolan-2-yl]methoxy]-diphenylsilane
CID 10672902

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane?
The IUPAC name of tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane (CID 134941152) is tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane is Cc1ccc([S@](=O)[C@@H]2C=CCO[C@H]2CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane?
The InChIKey is UUDPUILHTKKSSI-YTIZTFTDSA-N. The full InChI is InChI=1S/C31H38O3SSi/c1-24-18-20-26(21-19-24)35(32)30-17-12-22-33-29(30)23-25(2)34-36(31(3,4)5,27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-21,25,29-30H,22-23H2,1-5H3/t25?,29-,30+,35-/m0/s1.
What are the key properties of tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane?
tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane has a molecular weight of 518.80 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane is sourced from PubChem (CID 134941152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).