methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C8H8O4 — CID 176900591

IUPACmethyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCOC(=O)C12C=CC=C(O)C1O2
InChIInChI=1S/C8H8O4/c1-11-7(10)8-4-2-3-5(9)6(8)12-8/h2-4,6,9H,1H3
InChIKeyLXVVHHKAKBHHCJ-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.31
Rot. Bonds1

About methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 176900591) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID176900591
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namemethyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCOC(=O)C12C=CC=C(O)C1O2
InChIInChI=1S/C8H8O4/c1-11-7(10)8-4-2-3-5(9)6(8)12-8/h2-4,6,9H,1H3
InChIKeyLXVVHHKAKBHHCJ-UHFFFAOYSA-N
XLogP0.31
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
o-Methoxyphthalsaure
CID 19598034
m-Dimethoxy-benzoesaure
CID 70448389
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
1,2,3-Trimethoxyphthalic acid
CID 129820491
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
Dimethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
CID 12488880

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 176900591) is methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is COC(=O)C12C=CC=C(O)C1O2.
What is the InChIKey of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is LXVVHHKAKBHHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-11-7(10)8-4-2-3-5(9)6(8)12-8/h2-4,6,9H,1H3.
What are the key properties of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 168.15 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 176900591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).