(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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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).