methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate

C11H18O5 — CID 22952280

IUPACmethyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
SMILESCOC(=O)CC1(O)CC(OC)CC2OC21C
InChIInChI=1S/C11H18O5/c1-10-8(16-10)4-7(14-2)5-11(10,13)6-9(12)15-3/h7-8,13H,4-6H2,1-3H3
InChIKeyVRSMSZACJDHXSU-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.25
Rot. Bonds3

About methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate

methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate (PubChem CID 22952280) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
PubChem CID22952280
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
SMILESCOC(=O)CC1(O)CC(OC)CC2OC21C
InChIInChI=1S/C11H18O5/c1-10-8(16-10)4-7(14-2)5-11(10,13)6-9(12)15-3/h7-8,13H,4-6H2,1-3H3
InChIKeyVRSMSZACJDHXSU-UHFFFAOYSA-N
XLogP0.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate 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 methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The IUPAC name of methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate (CID 22952280) is methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The canonical SMILES for methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate is COC(=O)CC1(O)CC(OC)CC2OC21C.
What is the InChIKey of methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The InChIKey is VRSMSZACJDHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-10-8(16-10)4-7(14-2)5-11(10,13)6-9(12)15-3/h7-8,13H,4-6H2,1-3H3.
What are the key properties of methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate has a molecular weight of 230.26 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate is sourced from PubChem (CID 22952280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).