(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one

C26H34O3S2Si — CID 10648656

IUPAC(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12CC(Sc1ccccc1)(Sc1ccccc1)C(=O)O2
InChIInChI=1S/C26H34O3S2Si/c1-24(2,3)32(4,5)29-22-17-12-18-25(22)19-26(23(27)28-25,30-20-13-8-6-9-14-20)31-21-15-10-7-11-16-21/h6-11,13-16,22H,12,17-19H2,1-5H3/t22-,25+/m1/s1
InChIKeyAFJLHHFCNCQMTD-RDGATRHJSA-N
MW486.78 g/mol
LogP7.53
Rot. Bonds6

About (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one

(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 10648656) has the molecular formula C26H34O3S2Si and a molecular weight of 486.78 g/mol. Its IUPAC name is (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
PubChem CID10648656
Molecular FormulaC26H34O3S2Si
Molecular Weight486.78 g/mol
Exact Mass486.17
IUPAC Name(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12CC(Sc1ccccc1)(Sc1ccccc1)C(=O)O2
InChIInChI=1S/C26H34O3S2Si/c1-24(2,3)32(4,5)29-22-17-12-18-25(22)19-26(23(27)28-25,30-20-13-8-6-9-14-20)31-21-15-10-7-11-16-21/h6-11,13-16,22H,12,17-19H2,1-5H3/t22-,25+/m1/s1
InChIKeyAFJLHHFCNCQMTD-RDGATRHJSA-N
XLogP7.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10809690
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10624439
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
CID 10863861
(5S)-3-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10940330
(3S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10959820
(5S)-3-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10994981
(3R,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 11143369
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11317192
(5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11343132
(5S)-3-[(2R,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxan-2-yl]decyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11389136
(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11434503

Frequently Asked Questions

What is the IUPAC name of (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one (CID 10648656) is (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12CC(Sc1ccccc1)(Sc1ccccc1)C(=O)O2.
What is the InChIKey of (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is AFJLHHFCNCQMTD-RDGATRHJSA-N. The full InChI is InChI=1S/C26H34O3S2Si/c1-24(2,3)32(4,5)29-22-17-12-18-25(22)19-26(23(27)28-25,30-20-13-8-6-9-14-20)31-21-15-10-7-11-16-21/h6-11,13-16,22H,12,17-19H2,1-5H3/t22-,25+/m1/s1.
What are the key properties of (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one?
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 486.78 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 10648656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).