1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid

C18H25NO5 — CID 66594649

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)c1ccccc1.O=C(O)C1CCCC2CNCCC21
InChIInChI=1S/C10H17NO2.C8H8O3/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9;9-7(8(10)11)6-4-2-1-3-5-6/h7-9,11H,1-6H2,(H,12,13);1-5,7,9H,(H,10,11)
InChIKeyIANJAYZERQKHEU-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.90
Rot. Bonds3

About 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid (PubChem CID 66594649) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid
PubChem CID66594649
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)c1ccccc1.O=C(O)C1CCCC2CNCCC21
InChIInChI=1S/C10H17NO2.C8H8O3/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9;9-7(8(10)11)6-4-2-1-3-5-6/h7-9,11H,1-6H2,(H,12,13);1-5,7,9H,(H,10,11)
InChIKeyIANJAYZERQKHEU-UHFFFAOYSA-N
XLogP1.90
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid (CID 66594649) is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid is O=C(O)C(O)c1ccccc1.O=C(O)C1CCCC2CNCCC21.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid?
The InChIKey is IANJAYZERQKHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.C8H8O3/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9;9-7(8(10)11)6-4-2-1-3-5-6/h7-9,11H,1-6H2,(H,12,13);1-5,7,9H,(H,10,11).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid has a molecular weight of 335.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5-carboxylic acid;2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 66594649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).