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Showing NP-Card for 4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one (NP0174626)

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Record Information
Version2.0
Created at2022-09-03 11:54:35 UTC
Updated at2022-09-03 11:54:35 UTC
NP-MRD IDNP0174626
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one
Description4-(1,1-Dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one is found in Neurospora kobi. Based on a literature review very few articles have been published on 4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-2,5-dihydrofuran-2-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)


  Mrv1652309032213542D          

 15 15  0  0  0  0            999 V2000
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
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3D MOL for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)

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3D SDF for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)

  Mrv1652309032213542D          

 15 15  0  0  0  0            999 V2000
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0174626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC=CC1=C(COC1=O)C(C)(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3

> <INCHI_KEY>
QDTFECJFZJEECZ-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60138702232551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.8330263236666666

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.454547808101474

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.278753999542069

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1769354940610315

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
58.350100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)
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PDB for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.608   8.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.235   2.127   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.246   0.186   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.294   3.115   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)
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SMILES for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)
CC=CC=CC1=C(COC1=O)C(C)(O)O
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INCHI for NP0174626 (4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5h-furan-2-one)
InChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14O4
Average Mass210.2290 Da
Monoisotopic Mass210.08921 Da
IUPAC Name4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-2,5-dihydrofuran-2-one
Traditional Name4-(1,1-dihydroxyethyl)-3-(penta-1,3-dien-1-yl)-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CC=CC=CC1=C(COC1=O)C(C)(O)O
InChI Identifier
InChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3
InChI KeyQDTFECJFZJEECZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Neurospora kobiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • 2-furanone
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl hydrate
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP2.02ALOGPS
logP0.83ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.28ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.35 m³·mol⁻¹ChemAxon
Polarizability21.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound85185908  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]