6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid

C13H21NO3 — CID 138732325

IUPAC6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESCC12CCC(O)C(C)(C)C1=CCN(C(=O)O)C2
InChIInChI=1S/C13H21NO3/c1-12(2)9-5-7-14(11(16)17)8-13(9,3)6-4-10(12)15/h5,10,15H,4,6-8H2,1-3H3,(H,16,17)
InChIKeySBHZCWLMBGWRJS-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.09
Rot. Bonds

About 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid

6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 138732325) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid
PubChem CID138732325
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESCC12CCC(O)C(C)(C)C1=CCN(C(=O)O)C2
InChIInChI=1S/C13H21NO3/c1-12(2)9-5-7-14(11(16)17)8-13(9,3)6-4-10(12)15/h5,10,15H,4,6-8H2,1-3H3,(H,16,17)
InChIKeySBHZCWLMBGWRJS-UHFFFAOYSA-N
XLogP2.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid (CID 138732325) is 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid is CC12CCC(O)C(C)(C)C1=CCN(C(=O)O)C2.
What is the InChIKey of 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SBHZCWLMBGWRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2)9-5-7-14(11(16)17)8-13(9,3)6-4-10(12)15/h5,10,15H,4,6-8H2,1-3H3,(H,16,17).
What are the key properties of 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid?
6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 138732325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).