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

C22H34O6SSi — CID 99772818

IUPAC[(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O6SSi/c1-16(23)26-20-18(29(24,25)17-11-8-7-9-12-17)15-22(27-20)14-10-13-19(22)28-30(5,6)21(2,3)4/h7-9,11-12,18-20H,10,13-15H2,1-6H3/t18-,19+,20+,22+/m1/s1
InChIKeyQHXNLNGMJKAPJD-AQCRLBJHSA-N
MW454.66 g/mol
LogP4.45
Rot. Bonds5

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

[(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate (PubChem CID 99772818) has the molecular formula C22H34O6SSi and a molecular weight of 454.66 g/mol. Its IUPAC name is [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate
PubChem CID99772818
Molecular FormulaC22H34O6SSi
Molecular Weight454.66 g/mol
Exact Mass454.18
IUPAC Name[(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O6SSi/c1-16(23)26-20-18(29(24,25)17-11-8-7-9-12-17)15-22(27-20)14-10-13-19(22)28-30(5,6)21(2,3)4/h7-9,11-12,18-20H,10,13-15H2,1-6H3/t18-,19+,20+,22+/m1/s1
InChIKeyQHXNLNGMJKAPJD-AQCRLBJHSA-N
XLogP4.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl]oxy-tert-butyl-dimethylsilane
CID 13845490
[(1R)-1-[(2S,5R)-5-[(2S)-5-(benzenesulfonyl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 52920662
[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 134845501
[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate
CID 10916881
[(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
[(2S,3R,4R)-5-(benzenesulfonyl)-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11376890
[(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane
CID 11766428
[(1R)-1-[(2R,5R)-5-[(2S,4S)-5-(benzenesulfonyl)-2-(1-ethoxyethoxy)-4-methylpentyl]oxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethoxy]-tert-butyl-dimethylsilane
CID 72198116
[(1R)-1-[(2R,5R)-5-[(2S,4S)-5-(benzenesulfonyl)-2-(1-ethoxyethoxy)-4-methylpentyl]oxolan-2-yl]-2-triethylsilyloxyethoxy]-triethylsilane
CID 72198304
(3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
CID 99772816

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate?
The IUPAC name of [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate (CID 99772818) is [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate?
The canonical SMILES for [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate is CC(=O)O[C@H]1O[C@@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate?
The InChIKey is QHXNLNGMJKAPJD-AQCRLBJHSA-N. The full InChI is InChI=1S/C22H34O6SSi/c1-16(23)26-20-18(29(24,25)17-11-8-7-9-12-17)15-22(27-20)14-10-13-19(22)28-30(5,6)21(2,3)4/h7-9,11-12,18-20H,10,13-15H2,1-6H3/t18-,19+,20+,22+/m1/s1.
What are the key properties of [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate?
[(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate has a molecular weight of 454.66 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate is sourced from PubChem (CID 99772818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).