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

C11H16O5 — CID 134437643

IUPACmethyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C[C@]2(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/t7?,8?,11-/m0/s1
InChIKeyMYTPLPHUHSYCTD-AYVLWNQUSA-N
MW228.24 g/mol
LogP0.49
Rot. Bonds4

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

methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134437643) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134437643
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C[C@]2(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/t7?,8?,11-/m0/s1
InChIKeyMYTPLPHUHSYCTD-AYVLWNQUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134437643) is methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C[C@]2(C(OC)OC)C=CC1O2.
What is the InChIKey of methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MYTPLPHUHSYCTD-AYVLWNQUSA-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/t7?,8?,11-/m0/s1.
What are the key properties of methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (4R)-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 (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134437643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).