methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

C15H18O3 — CID 23449969

IUPACmethyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccccc1)O2
InChIInChI=1S/C15H18O3/c1-17-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)18-11/h2-6,11-14H,7-9H2,1H3
InChIKeyVEWNLDNSIXATRX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.51
Rot. Bonds2

About methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 23449969) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID23449969
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccccc1)O2
InChIInChI=1S/C15H18O3/c1-17-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)18-11/h2-6,11-14H,7-9H2,1H3
InChIKeyVEWNLDNSIXATRX-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 23449969) is methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccccc1)O2.
What is the InChIKey of methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VEWNLDNSIXATRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)18-11/h2-6,11-14H,7-9H2,1H3.
What are the key properties of methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 23449969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).