NP-MRD: Showing NP-Card for 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone (NP0339455)

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Record Information

Version

2.0

Created at

2024-09-11 21:56:17 UTC

Updated at

2024-09-11 21:56:18 UTC

NP-MRD ID

NP0339455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone

Description

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272300282D          

 15 16  0  0  0  0            999 V2000
    3.6241   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -7.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -6.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -6.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -6.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2

> <INCHI_KEY>
WAKFBGOXOFLZLZ-UHFFFAOYNA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.213

> <EXACT_MASS>
208.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.77251801112835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
1.6153220546666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.648682442384866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18696934572943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.671178184662789

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
53.3077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       6.765 -11.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.431 -12.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.431 -13.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.765 -14.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.099 -13.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.099 -12.210   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.432 -11.440   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.765 -16.060   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.098 -11.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.764 -12.210   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.518 -11.305   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.272 -12.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.748 -13.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.288 -13.675   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.192 -11.734   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   14   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Value	Source
5-(3',5'-Dihydroxyphenyl)-g-valerolactone	Generator
5-(3',5'-Dihydroxyphenyl)-γ-valerolactone	Generator

Chemical Formula

C₁₁H₁₂O₄

Average Mass

208.2130 Da

Monoisotopic Mass

208.07356 Da

IUPAC Name

5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

Traditional Name

5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

InChI Identifier

InChI=1/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2

InChI Key

WAKFBGOXOFLZLZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.62	ChemAxon
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.31 m³·mol⁻¹	ChemAxon
Polarizability	20.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone (NP0339455)

MOL for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D MOL for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D SDF for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D-SDF for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

PDB for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D PDB for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

SMILES for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

INCHI for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

Structure for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D Structure for NP0339455 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)