methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H16O5 — CID 122646768

IUPACmethyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C(OC)OC)C=CC1O2
InChIInChI=1S/C11H16O5/c1-13-9(12)7-6-11(10(14-2)15-3)5-4-8(7)16-11/h4-5,7-8,10H,6H2,1-3H3
InChIKeyMYTPLPHUHSYCTD-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.49
Rot. Bonds4

About methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 122646768) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID122646768
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C(OC)OC)C=CC1O2
InChIInChI=1S/C11H16O5/c1-13-9(12)7-6-11(10(14-2)15-3)5-4-8(7)16-11/h4-5,7-8,10H,6H2,1-3H3
InChIKeyMYTPLPHUHSYCTD-UHFFFAOYSA-N
XLogP0.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-(dimethoxymethyl)-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

(1,3-Dioxo-3,3a,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-4(1h)-yl)methyl acetate
CID 235710
1-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 44297318
[2-(1-Ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89331228
(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one
CID 11207903
(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
CID 53381683
ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134840172
Utkucunroycnmu-ofhvyeonsa-
CID 23259974
Methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22618990
Tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate
CID 22618991
Tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22619005
Tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22619015
3-[1,3-Bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54355664

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 122646768) is methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1CC2(C(OC)OC)C=CC1O2.
What is the InChIKey of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MYTPLPHUHSYCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-13-9(12)7-6-11(10(14-2)15-3)5-4-8(7)16-11/h4-5,7-8,10H,6H2,1-3H3.
What are the key properties of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 122646768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).