[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate

C16H22O3 — CID 6604222

IUPAC[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate
SMILESC[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1
InChIInChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyWSSJONWNBBTCMG-NEPJUHHUSA-N
MW262.35 g/mol
LogP3.76
Rot. Bonds2

About [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate

[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate (PubChem CID 6604222) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate
PubChem CID6604222
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate
SMILESC[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1
InChIInChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyWSSJONWNBBTCMG-NEPJUHHUSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate?
The IUPAC name of [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate (CID 6604222) is [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate.
What is the SMILES notation for [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate?
The canonical SMILES for [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate is C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1.
What is the InChIKey of [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate?
The InChIKey is WSSJONWNBBTCMG-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate?
[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate has a molecular weight of 262.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate is sourced from PubChem (CID 6604222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).