(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol

C18H26O4SSi — CID 11014022

IUPAC(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC=C(S(=O)(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C18H26O4SSi/c1-18(2,3)24(4,5)22-15-12-9-13-16(17(15)19)23(20,21)14-10-7-6-8-11-14/h6-13,15,17,19H,1-5H3/t15-,17+/m0/s1
InChIKeyPTFWTIZVQZKAOY-DOTOQJQBSA-N
MW366.56 g/mol
LogP3.67
Rot. Bonds4

About (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol

(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol (PubChem CID 11014022) has the molecular formula C18H26O4SSi and a molecular weight of 366.56 g/mol. Its IUPAC name is (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
PubChem CID11014022
Molecular FormulaC18H26O4SSi
Molecular Weight366.56 g/mol
Exact Mass366.13
IUPAC Name(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC=C(S(=O)(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C18H26O4SSi/c1-18(2,3)24(4,5)22-15-12-9-13-16(17(15)19)23(20,21)14-10-7-6-8-11-14/h6-13,15,17,19H,1-5H3/t15-,17+/m0/s1
InChIKeyPTFWTIZVQZKAOY-DOTOQJQBSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 53.67
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

2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 4593530
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11315459
[(1R,4S,7R)-2-(benzenesulfonyl)-8-oxabicyclo[5.1.0]oct-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 11280457
(1S,2R,6S,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 139117918
[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10981797
[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 101044433
[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254190
(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
CID 10787877
(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol
CID 134886788
[9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252741
[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252771

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol?
The IUPAC name of (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol (CID 11014022) is (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1C=CC=C(S(=O)(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol?
The InChIKey is PTFWTIZVQZKAOY-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26O4SSi/c1-18(2,3)24(4,5)22-15-12-9-13-16(17(15)19)23(20,21)14-10-7-6-8-11-14/h6-13,15,17,19H,1-5H3/t15-,17+/m0/s1.
What are the key properties of (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol?
(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol has a molecular weight of 366.56 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 11014022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).