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

C20H30O5SSi — CID 99772816

IUPAC(3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]12C[C@@H](S(=O)(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C20H30O5SSi/c1-19(2,3)27(4,5)25-17-12-9-13-20(17)14-16(18(21)24-20)26(22,23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3/t16-,17+,20-/m1/s1
InChIKeyQKUQZZSGDZJVTN-FUHIMQAGSA-N
MW410.61 g/mol
LogP4.09
Rot. Bonds4

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

(3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one (PubChem CID 99772816) has the molecular formula C20H30O5SSi and a molecular weight of 410.61 g/mol. Its IUPAC name is (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
PubChem CID99772816
Molecular FormulaC20H30O5SSi
Molecular Weight410.61 g/mol
Exact Mass410.16
IUPAC Name(3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]12C[C@@H](S(=O)(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C20H30O5SSi/c1-19(2,3)27(4,5)25-17-12-9-13-20(17)14-16(18(21)24-20)26(22,23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3/t16-,17+,20-/m1/s1
InChIKeyQKUQZZSGDZJVTN-FUHIMQAGSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one (CID 99772816) is (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]12C[C@@H](S(=O)(=O)c1ccccc1)C(=O)O2.
What is the InChIKey of (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is QKUQZZSGDZJVTN-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H30O5SSi/c1-19(2,3)27(4,5)25-17-12-9-13-20(17)14-16(18(21)24-20)26(22,23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3/t16-,17+,20-/m1/s1.
What are the key properties of (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one?
(3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 410.61 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 99772816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).