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

C22H34O4SSi — CID 134845501

IUPAC[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
SMILESCC(=O)OC1O[C@@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H34O4SSi/c1-16(23)24-20-18(27-17-11-8-7-9-12-17)15-22(25-20)14-10-13-19(22)26-28(5,6)21(2,3)4/h7-9,11-12,18-20H,10,13-15H2,1-6H3/t18-,19+,20?,22-/m0/s1
InChIKeyRVKRTJKSVVFYRL-CZJMCEMMSA-N
MW422.66 g/mol
LogP5.77
Rot. Bonds5

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

[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate (PubChem CID 134845501) has the molecular formula C22H34O4SSi and a molecular weight of 422.66 g/mol. Its IUPAC name is [(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
PubChem CID134845501
Molecular FormulaC22H34O4SSi
Molecular Weight422.66 g/mol
Exact Mass422.19
IUPAC Name[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
SMILESCC(=O)OC1O[C@@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H34O4SSi/c1-16(23)24-20-18(27-17-11-8-7-9-12-17)15-22(25-20)14-10-13-19(22)26-28(5,6)21(2,3)4/h7-9,11-12,18-20H,10,13-15H2,1-6H3/t18-,19+,20?,22-/m0/s1
InChIKeyRVKRTJKSVVFYRL-CZJMCEMMSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 178184716
[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
CID 10005311
[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate
CID 10916881
(3S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 10959820
[(3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 11004371
[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate
CID 11072543
[(3R,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 11133636
(3R,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 11143369
tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane
CID 14059927
(5S)-3-[(Z,2R,8R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]tetradec-11-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 71573714
[(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 99772818

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-yl] acetate?
The IUPAC name of [(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate (CID 134845501) is [(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate.
What is the SMILES notation for [(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate?
The canonical SMILES for [(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate is CC(=O)OC1O[C@@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]1Sc1ccccc1.
What is the InChIKey of [(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate?
The InChIKey is RVKRTJKSVVFYRL-CZJMCEMMSA-N. The full InChI is InChI=1S/C22H34O4SSi/c1-16(23)24-20-18(27-17-11-8-7-9-12-17)15-22(25-20)14-10-13-19(22)26-28(5,6)21(2,3)4/h7-9,11-12,18-20H,10,13-15H2,1-6H3/t18-,19+,20?,22-/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-yl] acetate?
[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate has a molecular weight of 422.66 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-yl] acetate is sourced from PubChem (CID 134845501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).