[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane

C21H34O4SSi — CID 90873445

IUPAC[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C21H34O4SSi/c1-16-19(25-27(6,7)21(2,3)4)14-13-17(24-5)15-20(16)26(22,23)18-11-9-8-10-12-18/h8-12,15-17,19H,13-14H2,1-7H3/t16-,17-,19+/m1/s1
InChIKeyMLFQHXPRCWONSR-LMMKCTJWSA-N
MW410.65 g/mol
LogP5.18
Rot. Bonds5

About [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 90873445) has the molecular formula C21H34O4SSi and a molecular weight of 410.65 g/mol. Its IUPAC name is [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID90873445
Molecular FormulaC21H34O4SSi
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C21H34O4SSi/c1-16-19(25-27(6,7)21(2,3)4)14-13-17(24-5)15-20(16)26(22,23)18-11-9-8-10-12-18/h8-12,15-17,19H,13-14H2,1-7H3/t16-,17-,19+/m1/s1
InChIKeyMLFQHXPRCWONSR-LMMKCTJWSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676408
[(3S,6R)-3-methoxy-6-propan-2-ylcyclohexen-1-yl]sulfonylbenzene
CID 9971699
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
[(Z)-1-(benzenesulfonyl)-2-[(2R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]ethenyl]-triethylsilane
CID 11092607
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
[(1S,2S,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11589291
[(1R,2S)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 11660871
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109
[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254190
[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102254191
(1S,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102254194

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 90873445) is [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane is CO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MLFQHXPRCWONSR-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H34O4SSi/c1-16-19(25-27(6,7)21(2,3)4)14-13-17(24-5)15-20(16)26(22,23)18-11-9-8-10-12-18/h8-12,15-17,19H,13-14H2,1-7H3/t16-,17-,19+/m1/s1.
What are the key properties of [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 410.65 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 90873445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).