(8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione

C9H11NO3 — CID 102342995

IUPAC(8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione
SMILESO=C1C=C2CCCC[C@@]2(O)C(=O)N1
InChIInChI=1S/C9H11NO3/c11-7-5-6-3-1-2-4-9(6,13)8(12)10-7/h5,13H,1-4H2,(H,10,11,12)/t9-/m0/s1
InChIKeyVYYIKYAYXVBAOK-VIFPVBQESA-N
MW181.19 g/mol
LogP-0.13
Rot. Bonds

About (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione

(8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione (PubChem CID 102342995) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione.

Molecular Properties

Compound Name(8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione
PubChem CID102342995
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione
SMILESO=C1C=C2CCCC[C@@]2(O)C(=O)N1
InChIInChI=1S/C9H11NO3/c11-7-5-6-3-1-2-4-9(6,13)8(12)10-7/h5,13H,1-4H2,(H,10,11,12)/t9-/m0/s1
InChIKeyVYYIKYAYXVBAOK-VIFPVBQESA-N
XLogP-0.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 13094704
4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 89405315
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
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CID 22216641
5-cyclohexylidene-4-hydroxypyrrol-2-one
CID 54711017
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 577910
2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one
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CID 106651235
3-(4-fluorophenyl)-3-hydroxyazepan-2-one
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CID 76967267

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione?
The IUPAC name of (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione (CID 102342995) is (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione.
What is the SMILES notation for (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione?
The canonical SMILES for (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione is O=C1C=C2CCCC[C@@]2(O)C(=O)N1.
What is the InChIKey of (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione?
The InChIKey is VYYIKYAYXVBAOK-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11NO3/c11-7-5-6-3-1-2-4-9(6,13)8(12)10-7/h5,13H,1-4H2,(H,10,11,12)/t9-/m0/s1.
What are the key properties of (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione?
(8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione has a molecular weight of 181.19 g/mol, XLogP of -0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-hydroxy-5,6,7,8-tetrahydroisoquinoline-1,3-dione is sourced from PubChem (CID 102342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).