methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate

C10H14O4 — CID 130146474

IUPACmethyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate
SMILESCOC(=O)C12CC=CC(C1)OC(O)C2
InChIInChI=1S/C10H14O4/c1-13-9(12)10-4-2-3-7(5-10)14-8(11)6-10/h2-3,7-8,11H,4-6H2,1H3
InChIKeyDWQYZPJGQWMCMA-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.60
Rot. Bonds1

About methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate

methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate (PubChem CID 130146474) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate
PubChem CID130146474
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate
SMILESCOC(=O)C12CC=CC(C1)OC(O)C2
InChIInChI=1S/C10H14O4/c1-13-9(12)10-4-2-3-7(5-10)14-8(11)6-10/h2-3,7-8,11H,4-6H2,1H3
InChIKeyDWQYZPJGQWMCMA-UHFFFAOYSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90383829
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate
CID 54291110
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
CID 150527286
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 101203476
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 1-acetamido-3-(18F)fluorocyclobutane-1-carboxylate
CID 59557463

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate?
The IUPAC name of methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate (CID 130146474) is methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate?
The canonical SMILES for methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate is COC(=O)C12CC=CC(C1)OC(O)C2.
What is the InChIKey of methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate?
The InChIKey is DWQYZPJGQWMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(12)10-4-2-3-7(5-10)14-8(11)6-10/h2-3,7-8,11H,4-6H2,1H3.
What are the key properties of methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate?
methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate is sourced from PubChem (CID 130146474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).