[5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol

C13H20O4 — CID 565145

IUPAC[5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol
SMILESCC12C=CC(CC1)C1(C2)OC(CO)C(CO)O1
InChIInChI=1S/C13H20O4/c1-12-4-2-9(3-5-12)13(8-12)16-10(6-14)11(7-15)17-13/h2,4,9-11,14-15H,3,5-8H2,1H3
InChIKeyAYEHFFPBWXYZHS-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.83
Rot. Bonds2

About [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol

[5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol (PubChem CID 565145) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol
PubChem CID565145
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol
SMILESCC12C=CC(CC1)C1(C2)OC(CO)C(CO)O1
InChIInChI=1S/C13H20O4/c1-12-4-2-9(3-5-12)13(8-12)16-10(6-14)11(7-15)17-13/h2,4,9-11,14-15H,3,5-8H2,1H3
InChIKeyAYEHFFPBWXYZHS-UHFFFAOYSA-N
XLogP0.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol 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)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol (CID 565145) is [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol is CC12C=CC(CC1)C1(C2)OC(CO)C(CO)O1.
What is the InChIKey of [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol?
The InChIKey is AYEHFFPBWXYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-12-4-2-9(3-5-12)13(8-12)16-10(6-14)11(7-15)17-13/h2,4,9-11,14-15H,3,5-8H2,1H3.
What are the key properties of [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol?
[5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol has a molecular weight of 240.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-1'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]-4-yl]methanol is sourced from PubChem (CID 565145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).