(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol

C21H34O4SSi — CID 11567749

IUPAC(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
SMILESC[C@H]1[C@H](O)[C@H](C)C(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O4SSi/c1-15-18(25-27(6,7)21(3,4)5)13-14-19(16(2)20(15)22)26(23,24)17-11-9-8-10-12-17/h8-12,14-16,18,20,22H,13H2,1-7H3/t15-,16-,18-,20+/m1/s1
InChIKeyJRZIUDZGZOPNFZ-CIWUYKSXSA-N
MW410.65 g/mol
LogP4.77
Rot. Bonds4

About (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol

(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol (PubChem CID 11567749) has the molecular formula C21H34O4SSi and a molecular weight of 410.65 g/mol. Its IUPAC name is (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
PubChem CID11567749
Molecular FormulaC21H34O4SSi
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
SMILESC[C@H]1[C@H](O)[C@H](C)C(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O4SSi/c1-15-18(25-27(6,7)21(3,4)5)13-14-19(16(2)20(15)22)26(23,24)17-11-9-8-10-12-17/h8-12,14-16,18,20,22H,13H2,1-7H3/t15-,16-,18-,20+/m1/s1
InChIKeyJRZIUDZGZOPNFZ-CIWUYKSXSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 54.77
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
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 90873445
(1S,2R)-3-(benzenesulfonyl)-2-methylcyclohept-3-en-1-ol
CID 121278389
(1R,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 340334
(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
(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
CID 11104839
[(1R,2S)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 11660871

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
The IUPAC name of (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol (CID 11567749) is (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol.
What is the SMILES notation for (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
The canonical SMILES for (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol is C[C@H]1[C@H](O)[C@H](C)C(S(=O)(=O)c2ccccc2)=CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
The InChIKey is JRZIUDZGZOPNFZ-CIWUYKSXSA-N. The full InChI is InChI=1S/C21H34O4SSi/c1-15-18(25-27(6,7)21(3,4)5)13-14-19(16(2)20(15)22)26(23,24)17-11-9-8-10-12-17/h8-12,14-16,18,20,22H,13H2,1-7H3/t15-,16-,18-,20+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol has a molecular weight of 410.65 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol is sourced from PubChem (CID 11567749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).