tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane

C20H30O4SSi — CID 11703906

IUPACtert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane
SMILESC=C[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]12[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O4SSi/c1-8-17-20(25(21)15-11-9-14(2)10-12-15)18(24-20)16(23-17)13-22-26(6,7)19(3,4)5/h8-12,16-18H,1,13H2,2-7H3/t16-,17+,18-,20-,25+/m1/s1
InChIKeyYPOAQFKZJVTSKH-SDMFYXEBSA-N
MW394.61 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane (PubChem CID 11703906) has the molecular formula C20H30O4SSi and a molecular weight of 394.61 g/mol. Its IUPAC name is tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane
PubChem CID11703906
Molecular FormulaC20H30O4SSi
Molecular Weight394.61 g/mol
Exact Mass394.16
IUPAC Nametert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane
SMILESC=C[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]12[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O4SSi/c1-8-17-20(25(21)15-11-9-14(2)10-12-15)18(24-20)16(23-17)13-22-26(6,7)19(3,4)5/h8-12,16-18H,1,13H2,2-7H3/t16-,17+,18-,20-,25+/m1/s1
InChIKeyYPOAQFKZJVTSKH-SDMFYXEBSA-N
XLogP4.17
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one
CID 102330504
[(2S,5R)-5-but-3-enyl-3,5-dimethyl-2H-furan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134931804
N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 24894727
(NZ,R)-N-[[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylbenzenesulfinamide
CID 23281339
tert-butyl-dimethyl-[(3Z)-3-[(4-methylphenyl)sulfinylmethylidene]pentoxy]silane
CID 101158709
tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
CID 25139104
[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
CID 12066078
tert-butyl-[[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 53360059
(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane
CID 100924241
[(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane
CID 101397143
tert-butyl-[[(2R,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 10863309

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane (CID 11703906) is tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane is C=C[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[C@@]12[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane?
The InChIKey is YPOAQFKZJVTSKH-SDMFYXEBSA-N. The full InChI is InChI=1S/C20H30O4SSi/c1-8-17-20(25(21)15-11-9-14(2)10-12-15)18(24-20)16(23-17)13-22-26(6,7)19(3,4)5/h8-12,16-18H,1,13H2,2-7H3/t16-,17+,18-,20-,25+/m1/s1.
What are the key properties of tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane has a molecular weight of 394.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 11703906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).