[6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C15H26O9S2 — CID 18343713

IUPAC[6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCCS(=O)(=O)CS(=O)(=O)CC1OC(C)C2OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C15H26O9S2/c1-6-25(17,18)8-26(19,20)7-11-13(22-10(3)16)14-12(9(2)21-11)23-15(4,5)24-14/h9,11-14H,6-8H2,1-5H3
InChIKeyWPDXVYSVBLHURF-UHFFFAOYSA-N
MW414.50 g/mol
LogP0.03
Rot. Bonds6

About [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 18343713) has the molecular formula C15H26O9S2 and a molecular weight of 414.50 g/mol. Its IUPAC name is [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID18343713
Molecular FormulaC15H26O9S2
Molecular Weight414.50 g/mol
Exact Mass414.10
IUPAC Name[6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCCS(=O)(=O)CS(=O)(=O)CC1OC(C)C2OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C15H26O9S2/c1-6-25(17,18)8-26(19,20)7-11-13(22-10(3)16)14-12(9(2)21-11)23-15(4,5)24-14/h9,11-14H,6-8H2,1-5H3
InChIKeyWPDXVYSVBLHURF-UHFFFAOYSA-N
XLogP0.03
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 18343714
actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 23534159

Frequently Asked Questions

What is the IUPAC name of [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 18343713) is [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CCS(=O)(=O)CS(=O)(=O)CC1OC(C)C2OC(C)(C)OC2C1OC(C)=O.
What is the InChIKey of [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is WPDXVYSVBLHURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O9S2/c1-6-25(17,18)8-26(19,20)7-11-13(22-10(3)16)14-12(9(2)21-11)23-15(4,5)24-14/h9,11-14H,6-8H2,1-5H3.
What are the key properties of [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 414.50 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 18343713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).