Np mrd loader

Showing NP-Card for (2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one (NP0240214)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-06 23:57:56 UTC
Updated at2022-09-06 23:57:56 UTC
NP-MRD IDNP0240214
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one
Description(2S)-2-[(1E,3E)-hexa-1,3-dien-1-yl]-5-[(2S)-2-hydroxypropyl]-2-methyl-2,3-dihydrofuran-3-one belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review very few articles have been published on (2S)-2-[(1E,3E)-hexa-1,3-dien-1-yl]-5-[(2S)-2-hydroxypropyl]-2-methyl-2,3-dihydrofuran-3-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)


  Mrv1652309072201572D          

 17 17  0  0  1  0            999 V2000
    4.6448    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
Download

3D MOL for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)

Download
3D SDF for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)

  Mrv1652309072201572D          

 17 17  0  0  1  0            999 V2000
    4.6448    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0240214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C=C\[C@]1(C)OC(C[C@H](C)O)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14-/m0/s1

> <INCHI_KEY>
UPZFQAPMUIHLPL-JVADZJFHSA-N

> <FORMULA>
C14H20O3

> <MOLECULAR_WEIGHT>
236.311

> <EXACT_MASS>
236.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.12656425100684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1E,3E)-hexa-1,3-dien-1-yl]-5-[(2S)-2-hydroxypropyl]-2-methyl-2,3-dihydrofuran-3-one

> <JCHEM_LOGP>
2.32267226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.525577010046476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5689126158056723

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.8737

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1E,3E)-hexa-1,3-dien-1-yl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)
Download
PDB for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.670   4.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.164   4.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.133   3.729   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.627   4.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.014  -4.188   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.577  -3.104   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   17  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                                                       
CONECT    7    6    8    9   16                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Download
3D PDB for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)
Download
SMILES for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)
CC\C=C\C=C\[C@]1(C)OC(C[C@H](C)O)=CC1=O
Download
INCHI for NP0240214 ((2s)-2-[(1e,3e)-hexa-1,3-dien-1-yl]-5-[(2s)-2-hydroxypropyl]-2-methylfuran-3-one)
InChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC14H20O3
Average Mass236.3110 Da
Monoisotopic Mass236.14124 Da
IUPAC Name(2S)-2-[(1E,3E)-hexa-1,3-dien-1-yl]-5-[(2S)-2-hydroxypropyl]-2-methyl-2,3-dihydrofuran-3-one
Traditional Name(2S)-2-[(1E,3E)-hexa-1,3-dien-1-yl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
CAS Registry NumberNot Available
SMILES
CC\C=C\C=C\[C@]1(C)OC(C[C@H](C)O)=CC1=O
InChI Identifier
InChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14-/m0/s1
InChI KeyUPZFQAPMUIHLPL-JVADZJFHSA-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 furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentFuranones  
Alternative Parents
Substituents
  • 3-furanone
    • 

  • Vinylogous ester
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP2.32ChemAxon
pKa (Strongest Acidic)15.53ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.87 m³·mol⁻¹ChemAxon
Polarizability27.13 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 Compound163187126  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]