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Showing NP-Card for 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone (NP0333894)

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Record Information
Version2.0
Created at2024-09-09 21:09:31 UTC
Updated at2024-09-09 21:09:32 UTC
NP-MRD IDNP0333894
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)


  Mrv1533007151515362D          

 14 16  0  0  1  0            999 V2000
   -1.2062   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164    0.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2227    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  1  0  0  0
M  END
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3D MOL for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

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3D SDF for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)

  Mrv1533007151515362D          

 14 16  0  0  1  0            999 V2000
   -1.2062   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164    0.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2227    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0333894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1

> <INCHI_KEY>
BSNSPNHWEMGXBT-HTQZYQBOSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.172

> <EXACT_MASS>
160.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.214164820253057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.8078802660000002

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.227304998729249

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.17520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)
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PDB for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.252  -0.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.864   0.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.722  -0.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.946   2.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.256   0.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.196   0.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.726   0.417   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.644   1.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.416   2.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.032   3.066   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.950   4.303   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.502   3.243   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       1.549  -1.113   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       4.057   2.265   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    3    7    9                                                  
CONECT    7    5    6    8   13                                             
CONECT    8    5    7   10   14                                             
CONECT    9    4    6   12                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

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3D PDB for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)
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SMILES for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)
[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O
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INCHI for NP0333894 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)
InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1
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View in JSmol
Synonyms
ValueSource
2-(2-Hydroxyphenyl) cyclopropanecarboxylate delta lactoneGenerator
2-(2-Hydroxyphenyl) cyclopropanecarboxylate δ lactoneGenerator
2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid δ lactoneGenerator
Chemical FormulaC10H8O2
Average Mass160.1720 Da
Monoisotopic Mass160.05243 Da
IUPAC Name(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one
Traditional Name(2S,4R)-6-oxatricyclo[5.4.0.0²,⁴]undeca-1(11),7,9-trien-5-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@]1([H])C1=CC=CC=C1OC2=O
InChI Identifier
InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1
InChI KeyBSNSPNHWEMGXBT-HTQZYQBOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzoxepines  
Sub ClassNot Available
Direct ParentBenzoxepines  
Alternative Parents
Substituents
  • 3,4-dihydrocoumarin
    • 

  • Benzoxepine
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzenoid
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.73ALOGPS
logP1.81ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.18 m³·mol⁻¹ChemAxon
Polarizability16.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009610  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71586811  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available