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

C42H68O8S2Si2 — CID 139117920

IUPAC(1R,2S,6S,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.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
InChIInChI=1S/2C21H34O4SSi/c2*1-15-18(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/h2*8-12,14-16,18,20,22H,13H2,1-7H3/t2*15-,16-,18+,20-/m11/s1
InChIKeyJMWWPONITVQYNK-JQFYYLJKSA-N
MW821.30 g/mol
LogP9.54
Rot. Bonds8

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

(1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol (PubChem CID 139117920) has the molecular formula C42H68O8S2Si2 and a molecular weight of 821.30 g/mol. Its IUPAC name is (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
PubChem CID139117920
Molecular FormulaC42H68O8S2Si2
Molecular Weight821.30 g/mol
Exact Mass820.39
IUPAC Name(1R,2S,6S,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.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
InChIInChI=1S/2C21H34O4SSi/c2*1-15-18(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/h2*8-12,14-16,18,20,22H,13H2,1-7H3/t2*15-,16-,18+,20-/m11/s1
InChIKeyJMWWPONITVQYNK-JQFYYLJKSA-N
XLogP9.54
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.30
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(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
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
(1S,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102254194
[(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254196
(1R,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102323731
[(1S,2R,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039373
[(1R,2R,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039374
(1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol
CID 139090629
[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139115544
[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139115545
(1R,4R,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylcyclohept-2-en-1-ol
CID 139115546

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
The IUPAC name of (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol (CID 139117920) is (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol.
What is the SMILES notation for (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
The canonical SMILES for (1R,2S,6S,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.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 (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
The InChIKey is JMWWPONITVQYNK-JQFYYLJKSA-N. The full InChI is InChI=1S/2C21H34O4SSi/c2*1-15-18(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/h2*8-12,14-16,18,20,22H,13H2,1-7H3/t2*15-,16-,18+,20-/m11/s1.
What are the key properties of (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol?
(1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol has a molecular weight of 821.30 g/mol, XLogP of 9.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol is sourced from PubChem (CID 139117920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).