(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

C14H22O3 — CID 139589847

IUPAC(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)O)C1
InChIInChI=1S/C14H22O3/c1-9-4-5-11-10(8-9)6-7-13(2,17)14(11,3)12(15)16/h6-7,9-11,17H,4-5,8H2,1-3H3,(H,15,16)/t9-,10-,11-,13+,14-/m0/s1
InChIKeyQGAODQMXOPDFLY-JZKMBYMZSA-N
MW238.33 g/mol
LogP2.45
Rot. Bonds1

About (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 139589847) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID139589847
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)O)C1
InChIInChI=1S/C14H22O3/c1-9-4-5-11-10(8-9)6-7-13(2,17)14(11,3)12(15)16/h6-7,9-11,17H,4-5,8H2,1-3H3,(H,15,16)/t9-,10-,11-,13+,14-/m0/s1
InChIKeyQGAODQMXOPDFLY-JZKMBYMZSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid 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 (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 139589847) is (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid is C[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)O)C1.
What is the InChIKey of (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is QGAODQMXOPDFLY-JZKMBYMZSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-4-5-11-10(8-9)6-7-13(2,17)14(11,3)12(15)16/h6-7,9-11,17H,4-5,8H2,1-3H3,(H,15,16)/t9-,10-,11-,13+,14-/m0/s1.
What are the key properties of (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 139589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).