2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid

C13H20O3 — CID 154040347

IUPAC2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid
SMILESC[C@]12CCCC=C1C[C@H](O)C(CC(=O)O)C2
InChIInChI=1S/C13H20O3/c1-13-5-3-2-4-10(13)7-11(14)9(8-13)6-12(15)16/h4,9,11,14H,2-3,5-8H2,1H3,(H,15,16)/t9?,11-,13+/m0/s1
InChIKeyIPNQHFNSXMOZGD-DALSCRRLSA-N
MW224.30 g/mol
LogP2.35
Rot. Bonds2

About 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid

2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid (PubChem CID 154040347) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid
PubChem CID154040347
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid
SMILESC[C@]12CCCC=C1C[C@H](O)C(CC(=O)O)C2
InChIInChI=1S/C13H20O3/c1-13-5-3-2-4-10(13)7-11(14)9(8-13)6-12(15)16/h4,9,11,14H,2-3,5-8H2,1H3,(H,15,16)/t9?,11-,13+/m0/s1
InChIKeyIPNQHFNSXMOZGD-DALSCRRLSA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic 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 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid (CID 154040347) is 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid is C[C@]12CCCC=C1C[C@H](O)C(CC(=O)O)C2.
What is the InChIKey of 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid?
The InChIKey is IPNQHFNSXMOZGD-DALSCRRLSA-N. The full InChI is InChI=1S/C13H20O3/c1-13-5-3-2-4-10(13)7-11(14)9(8-13)6-12(15)16/h4,9,11,14H,2-3,5-8H2,1H3,(H,15,16)/t9?,11-,13+/m0/s1.
What are the key properties of 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid?
2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8aR)-3-hydroxy-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 154040347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).