(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid

C12H12Cl2O3 — CID 96561046

IUPAC(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O3/c13-7-3-4-8(10(14)6-7)11-9(12(15)16)2-1-5-17-11/h3-4,6,9,11H,1-2,5H2,(H,15,16)/t9-,11-/m1/s1
InChIKeySUHSOPNQXDUJFM-MWLCHTKSSA-N
MW275.13 g/mol
LogP3.55
Rot. Bonds2

About (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid

(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid (PubChem CID 96561046) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
PubChem CID96561046
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O3/c13-7-3-4-8(10(14)6-7)11-9(12(15)16)2-1-5-17-11/h3-4,6,9,11H,1-2,5H2,(H,15,16)/t9-,11-/m1/s1
InChIKeySUHSOPNQXDUJFM-MWLCHTKSSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
CID 99783253
[1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
CID 99783245
2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid
CID 104818912
(2R,3R)-2-(2,4-dichlorophenyl)-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)oxane-3-carboxamide
CID 154877683
(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate
CID 86815129
2-quinolin-8-yloxane-3-carboxylic acid
CID 79368125
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
CID 67311252
(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
CID 34364287
2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
CID 79015259
2-(4-chlorothiophen-2-yl)oxolane-3-carboxylic acid
CID 79427120
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid (CID 96561046) is (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid is O=C(O)[C@@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid?
The InChIKey is SUHSOPNQXDUJFM-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c13-7-3-4-8(10(14)6-7)11-9(12(15)16)2-1-5-17-11/h3-4,6,9,11H,1-2,5H2,(H,15,16)/t9-,11-/m1/s1.
What are the key properties of (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid?
(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid has a molecular weight of 275.13 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid is sourced from PubChem (CID 96561046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).