3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one

C9H10O9S — CID 167202576

IUPAC3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one
SMILESO=C1OCC2(CO1)CS(=O)(=O)OC2C1COC(=O)O1
InChIInChI=1S/C9H10O9S/c10-7-15-2-9(3-16-7)4-19(12,13)18-6(9)5-1-14-8(11)17-5/h5-6H,1-4H2
InChIKeyFZMKKZHKRYTTMX-UHFFFAOYSA-N
MW294.24 g/mol
LogP-0.60
Rot. Bonds1

About 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one

3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one (PubChem CID 167202576) has the molecular formula C9H10O9S and a molecular weight of 294.24 g/mol. Its IUPAC name is 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one
PubChem CID167202576
Molecular FormulaC9H10O9S
Molecular Weight294.24 g/mol
Exact Mass294.00
IUPAC Name3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one
SMILESO=C1OCC2(CO1)CS(=O)(=O)OC2C1COC(=O)O1
InChIInChI=1S/C9H10O9S/c10-7-15-2-9(3-16-7)4-19(12,13)18-6(9)5-1-14-8(11)17-5/h5-6H,1-4H2
InChIKeyFZMKKZHKRYTTMX-UHFFFAOYSA-N
XLogP-0.60
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[5-[5-[2,2-dioxo-5-[2-oxo-5-[2-oxo-5-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-1,3,2-dioxathiolan-4-yl]-2,2-dioxo-1,3,2-dioxathiolan-4-yl]-2,2-dioxo-1,3,2-dioxathiolan-4-yl]-2-oxo-1,3-dioxolan-4-yl]-5-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolan-2-one
CID 167202584
6-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2,2-dioxo-1,3,7,9-tetraoxa-2λ6-thiaspiro[4.5]decan-8-one
CID 170116251
(3aR,6aR)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one
CID 156664204
(7R,7aR)-7-hydroxy-6,7-dimethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-2-one
CID 145071276
5-ethyl-4-methyl-1,3-dioxan-2-one
CID 14150825
1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide;4-fluoro-1,3-dioxolan-2-one
CID 175563848
4-ethenyl-5,5-dimethyl-1,3-dioxan-2-one
CID 10986484
(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione
CID 171753799
2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile
CID 146297141
4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
CID 67442671
1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
CID 157198471
CID 172774171
CID 172774171

Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one?
The IUPAC name of 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one (CID 167202576) is 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one.
What is the SMILES notation for 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one?
The canonical SMILES for 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one is O=C1OCC2(CO1)CS(=O)(=O)OC2C1COC(=O)O1.
What is the InChIKey of 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one?
The InChIKey is FZMKKZHKRYTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O9S/c10-7-15-2-9(3-16-7)4-19(12,13)18-6(9)5-1-14-8(11)17-5/h5-6H,1-4H2.
What are the key properties of 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one?
3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one has a molecular weight of 294.24 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-1-(2-oxo-1,3-dioxolan-4-yl)-2,7,9-trioxa-3λ6-thiaspiro[4.5]decan-8-one is sourced from PubChem (CID 167202576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).