5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol

C8H15IO5 — CID 122597346

IUPAC5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol
SMILESCOC1C(O)C(O)C(O)CC1(I)CO
InChIInChI=1S/C8H15IO5/c1-14-7-6(13)5(12)4(11)2-8(7,9)3-10/h4-7,10-13H,2-3H2,1H3
InChIKeySOSLBSDPHDYHEX-UHFFFAOYSA-N
MW318.11 g/mol
LogP-1.35
Rot. Bonds2

About 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol

5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol (PubChem CID 122597346) has the molecular formula C8H15IO5 and a molecular weight of 318.11 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol
PubChem CID122597346
Molecular FormulaC8H15IO5
Molecular Weight318.11 g/mol
Exact Mass318.00
IUPAC Name5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol
SMILESCOC1C(O)C(O)C(O)CC1(I)CO
InChIInChI=1S/C8H15IO5/c1-14-7-6(13)5(12)4(11)2-8(7,9)3-10/h4-7,10-13H,2-3H2,1H3
InChIKeySOSLBSDPHDYHEX-UHFFFAOYSA-N
XLogP-1.35
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol?
The IUPAC name of 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol (CID 122597346) is 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol.
What is the SMILES notation for 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol?
The canonical SMILES for 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol is COC1C(O)C(O)C(O)CC1(I)CO.
What is the InChIKey of 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol?
The InChIKey is SOSLBSDPHDYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO5/c1-14-7-6(13)5(12)4(11)2-8(7,9)3-10/h4-7,10-13H,2-3H2,1H3.
What are the key properties of 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol?
5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol has a molecular weight of 318.11 g/mol, XLogP of -1.35, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-iodo-4-methoxycyclohexane-1,2,3-triol is sourced from PubChem (CID 122597346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).