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

C13H24AcO8S2 — CID 23534159

IUPACactinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS(=O)(=O)CS(=O)(=O)CC1OC(C)C2OC(C)(C)OC2C1O.[Ac]
InChIInChI=1S/C13H24O8S2.Ac/c1-5-22(15,16)7-23(17,18)6-9-10(14)12-11(8(2)19-9)20-13(3,4)21-12;/h8-12,14H,5-7H2,1-4H3;
InChIKeyCUSSNMFRXJPPCI-UHFFFAOYSA-N
MW599.46 g/mol
LogP-0.54
Rot. Bonds5

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

actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 23534159) has the molecular formula C13H24AcO8S2 and a molecular weight of 599.46 g/mol. Its IUPAC name is actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Nameactinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID23534159
Molecular FormulaC13H24AcO8S2
Molecular Weight599.46 g/mol
Exact Mass599.12
IUPAC Nameactinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS(=O)(=O)CS(=O)(=O)CC1OC(C)C2OC(C)(C)OC2C1O.[Ac]
InChIInChI=1S/C13H24O8S2.Ac/c1-5-22(15,16)7-23(17,18)6-9-10(14)12-11(8(2)19-9)20-13(3,4)21-12;/h8-12,14H,5-7H2,1-4H3;
InChIKeyCUSSNMFRXJPPCI-UHFFFAOYSA-N
XLogP-0.54
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.46
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3aR,4S,6R,7S,7aS)-2,2,4-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 14728361
[6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 18343713
6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 18343714
6-(dimethylphosphorylmethylsulfanylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 18343718
6-(dimethylphosphorylmethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 18343719
6-[di(propan-2-yloxy)phosphorylmethylsulfonylmethylsulfonylmethyl]-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 140448526
6-[di(propan-2-yloxy)phosphorylmethylsulfanylmethylsulfonylmethyl]-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 140448527
(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 10661331
(3aR,4S,6S,7S,7aS)-2,2,4-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11009889
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 14131735
(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 100922279
2-[2-(1,1-Dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 117168933

Frequently Asked Questions

What is the IUPAC name of actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 23534159) is actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CCS(=O)(=O)CS(=O)(=O)CC1OC(C)C2OC(C)(C)OC2C1O.[Ac].
What is the InChIKey of actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is CUSSNMFRXJPPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O8S2.Ac/c1-5-22(15,16)7-23(17,18)6-9-10(14)12-11(8(2)19-9)20-13(3,4)21-12;/h8-12,14H,5-7H2,1-4H3;.
What are the key properties of actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 599.46 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;6-(ethylsulfonylmethylsulfonylmethyl)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 23534159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).