8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol

C13H16INO3 — CID 20827864

IUPAC8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol
SMILESOC1(c2ccncc2I)CCC2(CC1)OCCO2
InChIInChI=1S/C13H16INO3/c14-11-9-15-6-1-10(11)12(16)2-4-13(5-3-12)17-7-8-18-13/h1,6,9,16H,2-5,7-8H2
InChIKeyZFMJSKWBBUACEA-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.19
Rot. Bonds1

About 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol

8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol (PubChem CID 20827864) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol
PubChem CID20827864
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol
SMILESOC1(c2ccncc2I)CCC2(CC1)OCCO2
InChIInChI=1S/C13H16INO3/c14-11-9-15-6-1-10(11)12(16)2-4-13(5-3-12)17-7-8-18-13/h1,6,9,16H,2-5,7-8H2
InChIKeyZFMJSKWBBUACEA-UHFFFAOYSA-N
XLogP2.19
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol (CID 20827864) is 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol is OC1(c2ccncc2I)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The InChIKey is ZFMJSKWBBUACEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c14-11-9-15-6-1-10(11)12(16)2-4-13(5-3-12)17-7-8-18-13/h1,6,9,16H,2-5,7-8H2.
What are the key properties of 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol?
8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol has a molecular weight of 361.18 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-iodo-4-pyridinyl)-1,4-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 20827864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).