(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol

C34H50O5SSi2 — CID 11767344

IUPAC(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
SMILESCC(C)(C)[Si](OCC[C@H](O)C[C@](C)(O)CC(C[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H50O5SSi2/c1-33(2,3)42(31-19-13-9-14-20-31,32-21-15-10-16-22-32)39-24-23-28(35)25-34(4,36)26-30(27-41(5,6)7)40(37,38)29-17-11-8-12-18-29/h8-22,28,30,35-36H,23-27H2,1-7H3/t28-,30?,34-/m0/s1
InChIKeyNELFJBFRVDXZGG-ZPZSBFEASA-N
MW627.01 g/mol
LogP6.03
Rot. Bonds14

About (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol

(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol (PubChem CID 11767344) has the molecular formula C34H50O5SSi2 and a molecular weight of 627.01 g/mol. Its IUPAC name is (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
PubChem CID11767344
Molecular FormulaC34H50O5SSi2
Molecular Weight627.01 g/mol
Exact Mass626.29
IUPAC Name(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
SMILESCC(C)(C)[Si](OCC[C@H](O)C[C@](C)(O)CC(C[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H50O5SSi2/c1-33(2,3)42(31-19-13-9-14-20-31,32-21-15-10-16-22-32)39-24-23-28(35)25-34(4,36)26-30(27-41(5,6)7)40(37,38)29-17-11-8-12-18-29/h8-22,28,30,35-36H,23-27H2,1-7H3/t28-,30?,34-/m0/s1
InChIKeyNELFJBFRVDXZGG-ZPZSBFEASA-N
XLogP6.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.01
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(Benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
CID 163722301
(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,5S)-1-(benzenesulfinylmethyl)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dimethylcyclohex-3-en-1-ol
CID 11285501
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloctane-3,5-diol
CID 21681677
(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
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713
(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 135012775
(Z,3S,4R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 10696994
(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
CID 11060415

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol?
The IUPAC name of (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol (CID 11767344) is (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol.
What is the SMILES notation for (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol?
The canonical SMILES for (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol is CC(C)(C)[Si](OCC[C@H](O)C[C@](C)(O)CC(C[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol?
The InChIKey is NELFJBFRVDXZGG-ZPZSBFEASA-N. The full InChI is InChI=1S/C34H50O5SSi2/c1-33(2,3)42(31-19-13-9-14-20-31,32-21-15-10-16-22-32)39-24-23-28(35)25-34(4,36)26-30(27-41(5,6)7)40(37,38)29-17-11-8-12-18-29/h8-22,28,30,35-36H,23-27H2,1-7H3/t28-,30?,34-/m0/s1.
What are the key properties of (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol?
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol has a molecular weight of 627.01 g/mol, XLogP of 6.03, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol is sourced from PubChem (CID 11767344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).