(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol

C18H27BrO4SSi — CID 10551397

IUPAC(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](Br)[C@@H](O)C=C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H27BrO4SSi/c1-18(2,3)25(4,5)23-17-15(12-11-14(20)16(17)19)24(21,22)13-9-7-6-8-10-13/h6-12,14-17,20H,1-5H3/t14-,15+,16-,17-/m0/s1
InChIKeyDHTLKZMLTGVNCP-YVSFHVDLSA-N
MW447.47 g/mol
LogP3.91
Rot. Bonds4

About (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol

(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol (PubChem CID 10551397) has the molecular formula C18H27BrO4SSi and a molecular weight of 447.47 g/mol. Its IUPAC name is (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
PubChem CID10551397
Molecular FormulaC18H27BrO4SSi
Molecular Weight447.47 g/mol
Exact Mass446.06
IUPAC Name(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](Br)[C@@H](O)C=C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H27BrO4SSi/c1-18(2,3)25(4,5)23-17-15(12-11-14(20)16(17)19)24(21,22)13-9-7-6-8-10-13/h6-12,14-17,20H,1-5H3/t14-,15+,16-,17-/m0/s1
InChIKeyDHTLKZMLTGVNCP-YVSFHVDLSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 340334
(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 13174095
(E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol
CID 102324015
2-(Benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 4593530
[(E)-1-(benzenesulfonyl)-6-bromohex-1-en-3-yl]oxy-tri(propan-2-yl)silane
CID 15395788
(1S, 4R, 5S, 6S)-3-Benzenesulfonyl-5-(tert-butyl-dimethyl-silanyloxy)-4,6-dimethyl-cyclohex-2-enol
CID 11223219
(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 140807472
13-(Benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol
CID 140883999
(1E)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173623369
1-(Benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173623370
(1E,4R,5S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173624539
(1E,3R,5S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173624557

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
The IUPAC name of (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol (CID 10551397) is (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](Br)[C@@H](O)C=C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
The InChIKey is DHTLKZMLTGVNCP-YVSFHVDLSA-N. The full InChI is InChI=1S/C18H27BrO4SSi/c1-18(2,3)25(4,5)23-17-15(12-11-14(20)16(17)19)24(21,22)13-9-7-6-8-10-13/h6-12,14-17,20H,1-5H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol has a molecular weight of 447.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol is sourced from PubChem (CID 10551397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).