cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid

C13H16O3 — CID 14915548

IUPACcis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@]1(O)c1ccccc1
InChIInChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m0/s1
InChIKeyVCZPUGSOJXZKIP-WCQYABFASA-N
MW220.27 g/mol
LogP2.15
Rot. Bonds2

About cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid

cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid (PubChem CID 14915548) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
PubChem CID14915548
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namecis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@]1(O)c1ccccc1
InChIInChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m0/s1
InChIKeyVCZPUGSOJXZKIP-WCQYABFASA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid (CID 14915548) is cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@@]1(O)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid?
The InChIKey is VCZPUGSOJXZKIP-WCQYABFASA-N. The full InChI is InChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 14915548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).