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

C20H30O3SSi — CID 10809690

IUPAC(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12C[C@H](Sc1ccccc1)C(=O)O2
InChIInChI=1S/C20H30O3SSi/c1-19(2,3)25(4,5)23-17-12-9-13-20(17)14-16(18(21)22-20)24-15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3/t16-,17+,20-/m0/s1
InChIKeyJYIYMGYGYIYDPT-QKLQHJQFSA-N
MW378.61 g/mol
LogP5.41
Rot. Bonds4

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

(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one (PubChem CID 10809690) has the molecular formula C20H30O3SSi and a molecular weight of 378.61 g/mol. Its IUPAC name is (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
PubChem CID10809690
Molecular FormulaC20H30O3SSi
Molecular Weight378.61 g/mol
Exact Mass378.17
IUPAC Name(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12C[C@H](Sc1ccccc1)C(=O)O2
InChIInChI=1S/C20H30O3SSi/c1-19(2,3)25(4,5)23-17-12-9-13-20(17)14-16(18(21)22-20)24-15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3/t16-,17+,20-/m0/s1
InChIKeyJYIYMGYGYIYDPT-QKLQHJQFSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 16104625
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
CID 10648656
[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 134845501
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
CID 138975873
(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 16104838
4-(Benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67269450
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxydec-9-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10624439
(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 10788288
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)-1-oxaspiro[4.4]nonan-2-one
CID 10863861
(5S)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10894532
(5S)-3-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10940330

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one (CID 10809690) is (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12C[C@H](Sc1ccccc1)C(=O)O2.
What is the InChIKey of (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is JYIYMGYGYIYDPT-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H30O3SSi/c1-19(2,3)25(4,5)23-17-12-9-13-20(17)14-16(18(21)22-20)24-15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3/t16-,17+,20-/m0/s1.
What are the key properties of (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one?
(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 378.61 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 10809690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).