(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol

C40H49NO5SSi — CID 134935012

IUPAC(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol
SMILESCC(C)=CCC[C@]1(CO)[C@H](O)Cc2cc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H49NO5SSi/c1-30(2)14-13-25-40(29-42)38(43)27-33-26-32(21-24-37(33)41(40)47(44,45)34-22-19-31(3)20-23-34)28-46-48(39(4,5)6,35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,14-24,26,38,42-43H,13,25,27-29H2,1-6H3/t38-,40+/m1/s1
InChIKeySTNDETAZGWWAHD-PDRJUJFWSA-N
MW683.99 g/mol
LogP6.66
Rot. Bonds11

About (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol

(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol (PubChem CID 134935012) has the molecular formula C40H49NO5SSi and a molecular weight of 683.99 g/mol. Its IUPAC name is (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol.

Molecular Properties

Compound Name(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol
PubChem CID134935012
Molecular FormulaC40H49NO5SSi
Molecular Weight683.99 g/mol
Exact Mass683.31
IUPAC Name(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol
SMILESCC(C)=CCC[C@]1(CO)[C@H](O)Cc2cc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H49NO5SSi/c1-30(2)14-13-25-40(29-42)38(43)27-33-26-32(21-24-37(33)41(40)47(44,45)34-22-19-31(3)20-23-34)28-46-48(39(4,5)6,35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,14-24,26,38,42-43H,13,25,27-29H2,1-6H3/t38-,40+/m1/s1
InChIKeySTNDETAZGWWAHD-PDRJUJFWSA-N
XLogP6.66
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.99
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol
CID 11763350
[(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane
CID 134956490
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 122395859
(1S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(4-methylphenyl)sulfonylindol-2-yl]-2-azabicyclo[3.3.1]non-2-en-1-ol
CID 53375487
4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
CID 54762861
tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
CID 102502061

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol?
The IUPAC name of (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol (CID 134935012) is (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol.
What is the SMILES notation for (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol?
The canonical SMILES for (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol is CC(C)=CCC[C@]1(CO)[C@H](O)Cc2cc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol?
The InChIKey is STNDETAZGWWAHD-PDRJUJFWSA-N. The full InChI is InChI=1S/C40H49NO5SSi/c1-30(2)14-13-25-40(29-42)38(43)27-33-26-32(21-24-37(33)41(40)47(44,45)34-22-19-31(3)20-23-34)28-46-48(39(4,5)6,35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,14-24,26,38,42-43H,13,25,27-29H2,1-6H3/t38-,40+/m1/s1.
What are the key properties of (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol?
(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol has a molecular weight of 683.99 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-2-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydroquinolin-3-ol is sourced from PubChem (CID 134935012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).