3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

C14H20O4 — CID 20680040

IUPAC3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C
InChIInChI=1S/C14H20O4/c1-6-10-4-8(3-9(10)5-15)11(6)12-7(2)13(16)18-14(12)17/h6-12,15H,3-5H2,1-2H3
InChIKeyQZGSTNQJMCUICL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.22
Rot. Bonds2

About 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 20680040) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
PubChem CID20680040
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C
InChIInChI=1S/C14H20O4/c1-6-10-4-8(3-9(10)5-15)11(6)12-7(2)13(16)18-14(12)17/h6-12,15H,3-5H2,1-2H3
InChIKeyQZGSTNQJMCUICL-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione 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 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 20680040) is 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C.
What is the InChIKey of 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The InChIKey is QZGSTNQJMCUICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-10-4-8(3-9(10)5-15)11(6)12-7(2)13(16)18-14(12)17/h6-12,15H,3-5H2,1-2H3.
What are the key properties of 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 252.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20680040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).