methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C8H10O4 — CID 3963765

IUPACmethyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=CC2OC2C(O)C1
InChIInChI=1S/C8H10O4/c1-11-8(10)4-2-5(9)7-6(3-4)12-7/h3,5-7,9H,2H2,1H3
InChIKeyLHPOIQVOXOVXFQ-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.38
Rot. Bonds1

About methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 3963765) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID3963765
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=CC2OC2C(O)C1
InChIInChI=1S/C8H10O4/c1-11-8(10)4-2-5(9)7-6(3-4)12-7/h3,5-7,9H,2H2,1H3
InChIKeyLHPOIQVOXOVXFQ-UHFFFAOYSA-N
XLogP-0.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 3963765) is methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=CC2OC2C(O)C1.
What is the InChIKey of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is LHPOIQVOXOVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-8(10)4-2-5(9)7-6(3-4)12-7/h3,5-7,9H,2H2,1H3.
What are the key properties of methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.38, 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]hept-2-ene-3-carboxylate is sourced from PubChem (CID 3963765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).