(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C14H14O5 — CID 3065933

IUPAC(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2O[C@@H](C[C@H]2c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C14H14O5/c15-13(16)10-9-6-8(7-4-2-1-3-5-7)12(19-9)11(10)14(17)18/h1-5,8-12H,6H2,(H,15,16)(H,17,18)/t8-,9-,10+,11+,12+/m0/s1
InChIKeyHNXJFWNLSTYCNJ-PREPNJAASA-N
MW262.26 g/mol
LogP1.34
Rot. Bonds3

About (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 3065933) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID3065933
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2O[C@@H](C[C@H]2c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C14H14O5/c15-13(16)10-9-6-8(7-4-2-1-3-5-7)12(19-9)11(10)14(17)18/h1-5,8-12H,6H2,(H,15,16)(H,17,18)/t8-,9-,10+,11+,12+/m0/s1
InChIKeyHNXJFWNLSTYCNJ-PREPNJAASA-N
XLogP1.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 3065933) is (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)[C@H]1[C@@H]2O[C@@H](C[C@H]2c2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is HNXJFWNLSTYCNJ-PREPNJAASA-N. The full InChI is InChI=1S/C14H14O5/c15-13(16)10-9-6-8(7-4-2-1-3-5-7)12(19-9)11(10)14(17)18/h1-5,8-12H,6H2,(H,15,16)(H,17,18)/t8-,9-,10+,11+,12+/m0/s1.
What are the key properties of (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 3065933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).