[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

C20H32O3SSi — CID 10981797

IUPAC[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O3SSi/c1-15-13-14-18(24(21,22)17-11-9-8-10-12-17)16(2)19(15)23-25(6,7)20(3,4)5/h8-12,14-16,19H,13H2,1-7H3/t15-,16-,19+/m0/s1
InChIKeyFCWXKVSYRNZWJN-TXPKVOOTSA-N
MW380.63 g/mol
LogP5.41
Rot. Bonds4

About [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10981797) has the molecular formula C20H32O3SSi and a molecular weight of 380.63 g/mol. Its IUPAC name is [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10981797
Molecular FormulaC20H32O3SSi
Molecular Weight380.63 g/mol
Exact Mass380.18
IUPAC Name[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O3SSi/c1-15-13-14-18(24(21,22)17-11-9-8-10-12-17)16(2)19(15)23-25(6,7)20(3,4)5/h8-12,14-16,19H,13H2,1-7H3/t15-,16-,19+/m0/s1
InChIKeyFCWXKVSYRNZWJN-TXPKVOOTSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 10981797) is [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is C[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FCWXKVSYRNZWJN-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H32O3SSi/c1-15-13-14-18(24(21,22)17-11-9-8-10-12-17)16(2)19(15)23-25(6,7)20(3,4)5/h8-12,14-16,19H,13H2,1-7H3/t15-,16-,19+/m0/s1.
What are the key properties of [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 380.63 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10981797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).