2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid

C14H18O3 — CID 40501081

IUPAC2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
SMILESO=C(O)C[C@@]1(O)CCCC[C@H]1c1ccccc1
InChIInChI=1S/C14H18O3/c15-13(16)10-14(17)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,15,16)/t12-,14-/m0/s1
InChIKeyIYUDSTOJSKIUKS-JSGCOSHPSA-N
MW234.29 g/mol
LogP2.55
Rot. Bonds3

About 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid

2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid (PubChem CID 40501081) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
PubChem CID40501081
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
SMILESO=C(O)C[C@@]1(O)CCCC[C@H]1c1ccccc1
InChIInChI=1S/C14H18O3/c15-13(16)10-14(17)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,15,16)/t12-,14-/m0/s1
InChIKeyIYUDSTOJSKIUKS-JSGCOSHPSA-N
XLogP2.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid (CID 40501081) is 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid is O=C(O)C[C@@]1(O)CCCC[C@H]1c1ccccc1.
What is the InChIKey of 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid?
The InChIKey is IYUDSTOJSKIUKS-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18O3/c15-13(16)10-14(17)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,15,16)/t12-,14-/m0/s1.
What are the key properties of 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid?
2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid has a molecular weight of 234.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid is sourced from PubChem (CID 40501081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).