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

C13H14O3 — CID 160553731

IUPAC(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C13H14O3/c14-13(15)12-10-7-6-9(16-10)11(12)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,14,15)/t9-,10+,11-,12-/m0/s1
InChIKeyMUAXQQDOVDQBKG-USZNOCQGSA-N
MW218.25 g/mol
LogP2.03
Rot. Bonds2

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

(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 160553731) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID160553731
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C13H14O3/c14-13(15)12-10-7-6-9(16-10)11(12)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,14,15)/t9-,10+,11-,12-/m0/s1
InChIKeyMUAXQQDOVDQBKG-USZNOCQGSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194197
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117275036
(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 177378822
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885
(1S,2R,3R,4S)-3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98183284
(1R,2S,3R,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99843955
3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 87535196
(1R,2R,3S,4S)-3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557998

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 160553731) is (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MUAXQQDOVDQBKG-USZNOCQGSA-N. The full InChI is InChI=1S/C13H14O3/c14-13(15)12-10-7-6-9(16-10)11(12)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,14,15)/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 160553731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).