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

C17H18O3 — CID 68673102

IUPACcis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(c2ccc3ccccc3c2)CCCC[C@H]1O
InChIInChI=1S/C17H18O3/c18-15-7-3-4-10-17(15,16(19)20)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15,18H,3-4,7,10H2,(H,19,20)/t15-,17+/m1/s1
InChIKeyQSJKKNFBUICZEA-WBVHZDCISA-N
MW270.33 g/mol
LogP3.10
Rot. Bonds2

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

cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid (PubChem CID 68673102) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid
PubChem CID68673102
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namecis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(c2ccc3ccccc3c2)CCCC[C@H]1O
InChIInChI=1S/C17H18O3/c18-15-7-3-4-10-17(15,16(19)20)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15,18H,3-4,7,10H2,(H,19,20)/t15-,17+/m1/s1
InChIKeyQSJKKNFBUICZEA-WBVHZDCISA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid (CID 68673102) is cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid is O=C(O)[C@]1(c2ccc3ccccc3c2)CCCC[C@H]1O.
What is the InChIKey of cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is QSJKKNFBUICZEA-WBVHZDCISA-N. The full InChI is InChI=1S/C17H18O3/c18-15-7-3-4-10-17(15,16(19)20)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15,18H,3-4,7,10H2,(H,19,20)/t15-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 68673102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).