5-(hydroxymethyl)-7-iodoadamantane-1,3-diol

C11H17IO3 — CID 176847841

IUPAC5-(hydroxymethyl)-7-iodoadamantane-1,3-diol
SMILESOCC12CC3(O)CC(O)(CC(I)(C3)C1)C2
InChIInChI=1S/C11H17IO3/c12-9-1-8(7-13)2-10(14,4-9)6-11(15,3-8)5-9/h13-15H,1-7H2
InChIKeyWXYMAIHGACECIU-UHFFFAOYSA-N
MW324.16 g/mol
LogP0.98
Rot. Bonds1

About 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol

5-(hydroxymethyl)-7-iodoadamantane-1,3-diol (PubChem CID 176847841) has the molecular formula C11H17IO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-7-iodoadamantane-1,3-diol
PubChem CID176847841
Molecular FormulaC11H17IO3
Molecular Weight324.16 g/mol
Exact Mass324.02
IUPAC Name5-(hydroxymethyl)-7-iodoadamantane-1,3-diol
SMILESOCC12CC3(O)CC(O)(CC(I)(C3)C1)C2
InChIInChI=1S/C11H17IO3/c12-9-1-8(7-13)2-10(14,4-9)6-11(15,3-8)5-9/h13-15H,1-7H2
InChIKeyWXYMAIHGACECIU-UHFFFAOYSA-N
XLogP0.98
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol?
The IUPAC name of 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol (CID 176847841) is 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol.
What is the SMILES notation for 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol?
The canonical SMILES for 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol is OCC12CC3(O)CC(O)(CC(I)(C3)C1)C2.
What is the InChIKey of 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol?
The InChIKey is WXYMAIHGACECIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO3/c12-9-1-8(7-13)2-10(14,4-9)6-11(15,3-8)5-9/h13-15H,1-7H2.
What are the key properties of 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol?
5-(hydroxymethyl)-7-iodoadamantane-1,3-diol has a molecular weight of 324.16 g/mol, XLogP of 0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-7-iodoadamantane-1,3-diol is sourced from PubChem (CID 176847841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).