[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane

C27H48O4SSi2 — CID 139115545

IUPAC[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4SSi2/c1-20-18-23(30-33(9,10)26(3,4)5)21(2)24(31-34(11,12)27(6,7)8)19-25(20)32(28,29)22-16-14-13-15-17-22/h13-17,19-21,23-24H,18H2,1-12H3/t20-,21+,23+,24+/m1/s1
InChIKeyWCXYZCKDYSGQSX-KJBBBAAKSA-N
MW524.92 g/mol
LogP7.80
Rot. Bonds6

About [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 139115545) has the molecular formula C27H48O4SSi2 and a molecular weight of 524.92 g/mol. Its IUPAC name is [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID139115545
Molecular FormulaC27H48O4SSi2
Molecular Weight524.92 g/mol
Exact Mass524.28
IUPAC Name[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4SSi2/c1-20-18-23(30-33(9,10)26(3,4)5)21(2)24(31-34(11,12)27(6,7)8)19-25(20)32(28,29)22-16-14-13-15-17-22/h13-17,19-21,23-24H,18H2,1-12H3/t20-,21+,23+,24+/m1/s1
InChIKeyWCXYZCKDYSGQSX-KJBBBAAKSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 57.80
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

[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 90873445
[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 340333
(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
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
(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
[(1R)-3-(benzenesulfonyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 101872588
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 139115545) is [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is WCXYZCKDYSGQSX-KJBBBAAKSA-N. The full InChI is InChI=1S/C27H48O4SSi2/c1-20-18-23(30-33(9,10)26(3,4)5)21(2)24(31-34(11,12)27(6,7)8)19-25(20)32(28,29)22-16-14-13-15-17-22/h13-17,19-21,23-24H,18H2,1-12H3/t20-,21+,23+,24+/m1/s1.
What are the key properties of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 524.92 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 139115545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).