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

C20H32O4SSi — CID 11223219

IUPAC(1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(S(=O)(=O)c2ccccc2)=C[C@H]1O
InChIInChI=1S/C20H32O4SSi/c1-14-17(21)13-18(25(22,23)16-11-9-8-10-12-16)15(2)19(14)24-26(6,7)20(3,4)5/h8-15,17,19,21H,1-7H3/t14-,15-,17+,19-/m0/s1
InChIKeyUHGSNNPOQWAONA-BVYOLEPJSA-N
MW396.63 g/mol
LogP4.38
Rot. Bonds4

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

(1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol (PubChem CID 11223219) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol
PubChem CID11223219
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Name(1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(S(=O)(=O)c2ccccc2)=C[C@H]1O
InChIInChI=1S/C20H32O4SSi/c1-14-17(21)13-18(25(22,23)16-11-9-8-10-12-16)15(2)19(14)24-26(6,7)20(3,4)5/h8-15,17,19,21H,1-7H3/t14-,15-,17+,19-/m0/s1
InChIKeyUHGSNNPOQWAONA-BVYOLEPJSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 340333
(1R,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 340334
(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol
CID 10015780
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549449
(1S,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549450
(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol
CID 10814952
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 13174095
(E)-4-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]-2-methylhept-4-en-6-yn-3-ol
CID 21727518
(1S)-5-(benzenesulfonyl)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclopent-3-en-1-yloxycyclohexa-2,4-dien-1-ol
CID 101535670

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol (CID 11223219) is (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol is C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(S(=O)(=O)c2ccccc2)=C[C@H]1O.
What is the InChIKey of (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol?
The InChIKey is UHGSNNPOQWAONA-BVYOLEPJSA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-14-17(21)13-18(25(22,23)16-11-9-8-10-12-16)15(2)19(14)24-26(6,7)20(3,4)5/h8-15,17,19,21H,1-7H3/t14-,15-,17+,19-/m0/s1.
What are the key properties of (1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol?
(1S,4R,5S,6S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol has a molecular weight of 396.63 g/mol, XLogP of 4.38, 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)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 11223219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).