methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C19H18O4 — CID 70681048

IUPACmethyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(-c3ccco3)cc2)CC2CCC1O2
InChIInChI=1S/C19H18O4/c1-21-19(20)18-15(11-14-8-9-17(18)23-14)12-4-6-13(7-5-12)16-3-2-10-22-16/h2-7,10,14,17H,8-9,11H2,1H3
InChIKeyQOWAEFJRYGURMT-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.82
Rot. Bonds3

About methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 70681048) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID70681048
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namemethyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(-c3ccco3)cc2)CC2CCC1O2
InChIInChI=1S/C19H18O4/c1-21-19(20)18-15(11-14-8-9-17(18)23-14)12-4-6-13(7-5-12)16-3-2-10-22-16/h2-7,10,14,17H,8-9,11H2,1H3
InChIKeyQOWAEFJRYGURMT-UHFFFAOYSA-N
XLogP3.82
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 70681048) is methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(-c3ccco3)cc2)CC2CCC1O2.
What is the InChIKey of methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is QOWAEFJRYGURMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-21-19(20)18-15(11-14-8-9-17(18)23-14)12-4-6-13(7-5-12)16-3-2-10-22-16/h2-7,10,14,17H,8-9,11H2,1H3.
What are the key properties of methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(furan-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70681048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).