(2R,3R)-3-phenyloxane-2-carboxylic acid

C12H14O3 — CID 136589536

IUPAC(2R,3R)-3-phenyloxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1OCCC[C@@H]1c1ccccc1
InChIInChI=1S/C12H14O3/c13-12(14)11-10(7-4-8-15-11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,13,14)/t10-,11-/m1/s1
InChIKeyMHFZHWXWHLGJQQ-GHMZBOCLSA-N
MW206.24 g/mol
LogP2.03
Rot. Bonds2

About (2R,3R)-3-phenyloxane-2-carboxylic acid

(2R,3R)-3-phenyloxane-2-carboxylic acid (PubChem CID 136589536) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2R,3R)-3-phenyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-phenyloxane-2-carboxylic acid
PubChem CID136589536
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2R,3R)-3-phenyloxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1OCCC[C@@H]1c1ccccc1
InChIInChI=1S/C12H14O3/c13-12(14)11-10(7-4-8-15-11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,13,14)/t10-,11-/m1/s1
InChIKeyMHFZHWXWHLGJQQ-GHMZBOCLSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyloxolane-2-carboxylic acid
CID 122200609
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone
CID 136583873
(2R,3S)-3-phenyl-2-propan-2-yloxyoxane
CID 101393454
cis-(1R,2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 41098263
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 120747151
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(2R,3S)-2-phenyloxan-3-amine
CID 131044940
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
3-[(2S)-oxolan-2-yl]benzoic acid
CID 99934746
(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 10658583

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-phenyloxane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-phenyloxane-2-carboxylic acid (CID 136589536) is (2R,3R)-3-phenyloxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-phenyloxane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-phenyloxane-2-carboxylic acid is O=C(O)[C@@H]1OCCC[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-3-phenyloxane-2-carboxylic acid?
The InChIKey is MHFZHWXWHLGJQQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14O3/c13-12(14)11-10(7-4-8-15-11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,13,14)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-3-phenyloxane-2-carboxylic acid?
(2R,3R)-3-phenyloxane-2-carboxylic acid has a molecular weight of 206.24 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 (2R,3R)-3-phenyloxane-2-carboxylic acid is sourced from PubChem (CID 136589536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).