3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane

C13H24O6S — CID 171636069

IUPAC3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCCC1(OC)OCC2(CO1)COC(CC)(OSC)OC2
InChIInChI=1S/C13H24O6S/c1-5-12(14-3)15-7-11(8-16-12)9-17-13(6-2,18-10-11)19-20-4/h5-10H2,1-4H3
InChIKeyOLPAVJUFDOBOOS-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.13
Rot. Bonds5

About 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane

3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 171636069) has the molecular formula C13H24O6S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID171636069
Molecular FormulaC13H24O6S
Molecular Weight308.40 g/mol
Exact Mass308.13
IUPAC Name3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCCC1(OC)OCC2(CO1)COC(CC)(OSC)OC2
InChIInChI=1S/C13H24O6S/c1-5-12(14-3)15-7-11(8-16-12)9-17-13(6-2,18-10-11)19-20-4/h5-10H2,1-4H3
InChIKeyOLPAVJUFDOBOOS-UHFFFAOYSA-N
XLogP2.13
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 171636069) is 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane is CCC1(OC)OCC2(CO1)COC(CC)(OSC)OC2.
What is the InChIKey of 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is OLPAVJUFDOBOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S/c1-5-12(14-3)15-7-11(8-16-12)9-17-13(6-2,18-10-11)19-20-4/h5-10H2,1-4H3.
What are the key properties of 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane?
3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 308.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diethyl-9-methoxy-3-methylsulfanyloxy-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 171636069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).