7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol

C9H12O4 — CID 58773638

IUPAC7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol
SMILESOCC1=CC2(C=CC1O)OCCO2
InChIInChI=1S/C9H12O4/c10-6-7-5-9(2-1-8(7)11)12-3-4-13-9/h1-2,5,8,10-11H,3-4,6H2
InChIKeyOHIXGNIQUUWTPG-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.42
Rot. Bonds1

About 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol

7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol (PubChem CID 58773638) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol
PubChem CID58773638
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol
SMILESOCC1=CC2(C=CC1O)OCCO2
InChIInChI=1S/C9H12O4/c10-6-7-5-9(2-1-8(7)11)12-3-4-13-9/h1-2,5,8,10-11H,3-4,6H2
InChIKeyOHIXGNIQUUWTPG-UHFFFAOYSA-N
XLogP-0.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol 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 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
The IUPAC name of 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol (CID 58773638) is 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol.
What is the SMILES notation for 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
The canonical SMILES for 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol is OCC1=CC2(C=CC1O)OCCO2.
What is the InChIKey of 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
The InChIKey is OHIXGNIQUUWTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-6-7-5-9(2-1-8(7)11)12-3-4-13-9/h1-2,5,8,10-11H,3-4,6H2.
What are the key properties of 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol has a molecular weight of 184.19 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol is sourced from PubChem (CID 58773638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).