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

C10H14O9S2 — CID 170068385

IUPAC4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one
SMILESCC1(C2OC(=O)OC23CCS(=O)(=O)OC3)COS(=O)(=O)C1
InChIInChI=1S/C10H14O9S2/c1-9(4-16-21(14,15)6-9)7-10(19-8(11)18-7)2-3-20(12,13)17-5-10/h7H,2-6H2,1H3
InChIKeyHXUCMRFAHNKJJM-UHFFFAOYSA-N
MW342.35 g/mol
LogP-0.62
Rot. Bonds1

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

4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one (PubChem CID 170068385) has the molecular formula C10H14O9S2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one
PubChem CID170068385
Molecular FormulaC10H14O9S2
Molecular Weight342.35 g/mol
Exact Mass342.01
IUPAC Name4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one
SMILESCC1(C2OC(=O)OC23CCS(=O)(=O)OC3)COS(=O)(=O)C1
InChIInChI=1S/C10H14O9S2/c1-9(4-16-21(14,15)6-9)7-10(19-8(11)18-7)2-3-20(12,13)17-5-10/h7H,2-6H2,1H3
InChIKeyHXUCMRFAHNKJJM-UHFFFAOYSA-N
XLogP-0.62
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one with MolForge

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Related Compounds

7-oxa-8λ6-thiaspiro[4.5]decane 8,8-dioxide
CID 166880650
4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one
CID 170017775
5,5,7-trimethyloxathiocane 2,2-dioxide
CID 134350155
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]azanium
CID 7059068
N-[ethoxy-[(5-methyl-2,2-dioxooxathian-5-yl)amino]phosphoryl]-5-methyl-2,2-dioxooxathian-5-amine
CID 59350881
4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
CID 155383788
6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one
CID 13407200
bis(4-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
CID 155383769
(4R)-5-tert-butyl-4-ethyl-4-methyl-1,3-dioxolan-2-one
CID 89206790
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
4-chloro-5-fluoro-4-methyl-1,3-dioxolan-2-one
CID 71434733
4-(1,1-dioxothian-4-yl)-4-methyl-1,3-oxazolidin-2-one
CID 105492913

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one?
The IUPAC name of 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one (CID 170068385) is 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one?
The canonical SMILES for 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one is CC1(C2OC(=O)OC23CCS(=O)(=O)OC3)COS(=O)(=O)C1.
What is the InChIKey of 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one?
The InChIKey is HXUCMRFAHNKJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O9S2/c1-9(4-16-21(14,15)6-9)7-10(19-8(11)18-7)2-3-20(12,13)17-5-10/h7H,2-6H2,1H3.
What are the key properties of 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one?
4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one has a molecular weight of 342.35 g/mol, XLogP of -0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one is sourced from PubChem (CID 170068385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).