6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane

C17H30O4S — CID 58945437

IUPAC6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
SMILESCCC1(C)CC2(OSOO)OC3(CC2C(C)C)C(C)CCC13
InChIInChI=1S/C17H30O4S/c1-6-15(5)10-17(20-22-21-18)13(11(2)3)9-16(19-17)12(4)7-8-14(15)16/h11-14,18H,6-10H2,1-5H3
InChIKeyOJTIQTYBSLTPEU-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.05
Rot. Bonds5

About 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane

6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane (PubChem CID 58945437) has the molecular formula C17H30O4S and a molecular weight of 330.49 g/mol. Its IUPAC name is 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane.

Molecular Properties

Compound Name6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
PubChem CID58945437
Molecular FormulaC17H30O4S
Molecular Weight330.49 g/mol
Exact Mass330.19
IUPAC Name6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
SMILESCCC1(C)CC2(OSOO)OC3(CC2C(C)C)C(C)CCC13
InChIInChI=1S/C17H30O4S/c1-6-15(5)10-17(20-22-21-18)13(11(2)3)9-16(19-17)12(4)7-8-14(15)16/h11-14,18H,6-10H2,1-5H3
InChIKeyOJTIQTYBSLTPEU-UHFFFAOYSA-N
XLogP5.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
The IUPAC name of 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane (CID 58945437) is 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane.
What is the SMILES notation for 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
The canonical SMILES for 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane is CCC1(C)CC2(OSOO)OC3(CC2C(C)C)C(C)CCC13.
What is the InChIKey of 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
The InChIKey is OJTIQTYBSLTPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4S/c1-6-15(5)10-17(20-22-21-18)13(11(2)3)9-16(19-17)12(4)7-8-14(15)16/h11-14,18H,6-10H2,1-5H3.
What are the key properties of 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane?
6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane has a molecular weight of 330.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-hydroperoxysulfanyloxy-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane is sourced from PubChem (CID 58945437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).