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

C21H36O4SSi — CID 101200594

IUPAC(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol
SMILESCC1C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]1O
InChIInChI=1S/C21H36O4SSi/c1-15-18(22)13-14-19(25-27(6,7)21(3,4)5)16(2)20(15)26(23,24)17-11-9-8-10-12-17/h8-12,15-16,18-20,22H,13-14H2,1-7H3/t15?,16-,18-,19+,20?/m1/s1
InChIKeyXXMAAXRLYNBGCU-URVUZCHPSA-N
MW412.67 g/mol
LogP4.65
Rot. Bonds4

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

(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol (PubChem CID 101200594) has the molecular formula C21H36O4SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol
PubChem CID101200594
Molecular FormulaC21H36O4SSi
Molecular Weight412.67 g/mol
Exact Mass412.21
IUPAC Name(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol
SMILESCC1C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]1O
InChIInChI=1S/C21H36O4SSi/c1-15-18(22)13-14-19(25-27(6,7)21(3,4)5)16(2)20(15)26(23,24)17-11-9-8-10-12-17/h8-12,15-16,18-20,22H,13-14H2,1-7H3/t15?,16-,18-,19+,20?/m1/s1
InChIKeyXXMAAXRLYNBGCU-URVUZCHPSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.65
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

[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(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
[(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
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
(1R,2R,3R,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 44126561
(1S,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102254194
(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
CID 102294082
(1R,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102323731

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol?
The IUPAC name of (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol (CID 101200594) is (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol?
The canonical SMILES for (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol is CC1C(S(=O)(=O)c2ccccc2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]1O.
What is the InChIKey of (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol?
The InChIKey is XXMAAXRLYNBGCU-URVUZCHPSA-N. The full InChI is InChI=1S/C21H36O4SSi/c1-15-18(22)13-14-19(25-27(6,7)21(3,4)5)16(2)20(15)26(23,24)17-11-9-8-10-12-17/h8-12,15-16,18-20,22H,13-14H2,1-7H3/t15?,16-,18-,19+,20?/m1/s1.
What are the key properties of (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol?
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol has a molecular weight of 412.67 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 101200594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).