3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol

C14H15I3O2 — CID 66367119

IUPAC3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol
SMILESOC1CC(Oc2c(I)cc(I)cc2I)C12CCCC2
InChIInChI=1S/C14H15I3O2/c15-8-5-9(16)13(10(17)6-8)19-12-7-11(18)14(12)3-1-2-4-14/h5-6,11-12,18H,1-4,7H2
InChIKeyDPZBNIQLBFXQMS-UHFFFAOYSA-N
MW595.98 g/mol
LogP4.57
Rot. Bonds2

About 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol

3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol (PubChem CID 66367119) has the molecular formula C14H15I3O2 and a molecular weight of 595.98 g/mol. Its IUPAC name is 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol.

Molecular Properties

Compound Name3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol
PubChem CID66367119
Molecular FormulaC14H15I3O2
Molecular Weight595.98 g/mol
Exact Mass595.82
IUPAC Name3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol
SMILESOC1CC(Oc2c(I)cc(I)cc2I)C12CCCC2
InChIInChI=1S/C14H15I3O2/c15-8-5-9(16)13(10(17)6-8)19-12-7-11(18)14(12)3-1-2-4-14/h5-6,11-12,18H,1-4,7H2
InChIKeyDPZBNIQLBFXQMS-UHFFFAOYSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol?
The IUPAC name of 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol (CID 66367119) is 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol.
What is the SMILES notation for 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol?
The canonical SMILES for 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol is OC1CC(Oc2c(I)cc(I)cc2I)C12CCCC2.
What is the InChIKey of 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol?
The InChIKey is DPZBNIQLBFXQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I3O2/c15-8-5-9(16)13(10(17)6-8)19-12-7-11(18)14(12)3-1-2-4-14/h5-6,11-12,18H,1-4,7H2.
What are the key properties of 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol?
3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol has a molecular weight of 595.98 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-triiodophenoxy)spiro[3.4]octan-1-ol is sourced from PubChem (CID 66367119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).