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Showing NP-Card for 3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione (NP0337092)

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Record Information
Version2.0
Created at2024-09-11 09:15:43 UTC
Updated at2024-09-11 09:15:43 UTC
NP-MRD IDNP0337092
Secondary Accession NumbersNone
Natural Product Identification
Common Name3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione
Description Based on a literature review very few articles have been published on 3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)


  Mrv2104 05262311472D          

 12 13  0  0  0  0            999 V2000
   -1.3476    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -0.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)

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3D SDF for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)

  Mrv2104 05262311472D          

 12 13  0  0  0  0            999 V2000
   -1.3476    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -0.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C=CCC2C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)

> <INCHI_KEY>
MLJWDNXRMUBJJU-UHFFFAOYNA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.164

> <EXACT_MASS>
167.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.550409560989607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

> <JCHEM_LOGP>
-0.9189128406666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.45690210224368

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.09099666264813

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0881057855881995

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
41.3083

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)
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PDB for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.516   0.586   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.516  -0.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.182  -1.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.149  -0.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.149   0.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.182   1.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.614  -1.431   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.516  -0.185   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.614   1.056   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.092   2.521   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.092  -2.896   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.182   2.896   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5   12                                                  
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)
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SMILES for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)
OC1C=CCC2C1C(=O)NC2=O
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INCHI for NP0337092 (3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione)
InChI=1/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)
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View in JSmol
Synonyms
ValueSource
3a,4,7,7a-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dioneGenerator
3Α,4,7,7α-tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dioneGenerator
Chemical FormulaC8H9NO3
Average Mass167.1640 Da
Monoisotopic Mass167.05824 Da
IUPAC Name4-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
Traditional Name4-hydroxy-3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione
CAS Registry NumberNot Available
SMILES
OC1C=CCC2C1C(=O)NC2=O
InChI Identifier
InChI=1/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)
InChI KeyMLJWDNXRMUBJJU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.92ChemAxon
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.31 m³·mol⁻¹ChemAxon
Polarizability15.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available