methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H12O4 — CID 134937645

IUPACmethyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)O2
InChIInChI=1S/C9H12O4/c1-11-8(10)7-5-6-3-4-9(7,12-2)13-6/h3-4,6-7H,5H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyFENRHYZARKMLBI-ACLDMZEESA-N
MW184.19 g/mol
LogP0.48
Rot. Bonds2

About methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134937645) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134937645
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)O2
InChIInChI=1S/C9H12O4/c1-11-8(10)7-5-6-3-4-9(7,12-2)13-6/h3-4,6-7H,5H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyFENRHYZARKMLBI-ACLDMZEESA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-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

Hydrothol-191
CID 44148186
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
Disodium 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate, (endo,endo)-
CID 92226
Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
rac-(1R,2R,4R)-7-oxabicyclo(2.2.1)hept-5-ene-2-carboxylic acid
CID 11890825
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349
7-Oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3159375
rac-(1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 9833980

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134937645) is methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)O2.
What is the InChIKey of methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FENRHYZARKMLBI-ACLDMZEESA-N. The full InChI is InChI=1S/C9H12O4/c1-11-8(10)7-5-6-3-4-9(7,12-2)13-6/h3-4,6-7H,5H2,1-2H3/t6-,7-,9+/m0/s1.
What are the key properties of methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134937645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).