(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid

C18H18O3 — CID 68541435

IUPAC(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@H]1COCC[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18O3/c19-18(20)17-12-21-11-10-16(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,19,20)/t16-,17-/m0/s1
InChIKeyDGDVKEDTBYXYDH-IRXDYDNUSA-N
MW282.34 g/mol
LogP3.56
Rot. Bonds3

About (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid

(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid (PubChem CID 68541435) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid
PubChem CID68541435
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@H]1COCC[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18O3/c19-18(20)17-12-21-11-10-16(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,19,20)/t16-,17-/m0/s1
InChIKeyDGDVKEDTBYXYDH-IRXDYDNUSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11391583
5-(Biphenyl-4-yl)-3-methoxypentanoic acid
CID 45482998
5-(Biphenyl-4-yl)-3-oxopentanoic acid
CID 45483008
4-Biphenyl-4-yl-cyclohexanecarboxylic acid
CID 754753
Diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1142028
2-[9-(4-Fluorophenyl)-3-oxabicyclo[3.3.1]nonan-9-yl]acetic acid
CID 24945243
3-(Octyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 3114056
NoName_1559
CID 3069705
4-{[1,1'-Biphenyl]-4-yl}butanoic acid
CID 11139230
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propanoic acid
CID 3129813
(4R)-6-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-hydroxyoxan-2-one
CID 44296013
trans-(2S,4S)-3-cyclohexyloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 51425874

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid (CID 68541435) is (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid is O=C(O)[C@H]1COCC[C@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid?
The InChIKey is DGDVKEDTBYXYDH-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18O3/c19-18(20)17-12-21-11-10-16(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid?
(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid is sourced from PubChem (CID 68541435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).