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Showing NP-Card for (2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol (NP0306300)

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Record Information
Version2.0
Created at2022-09-10 22:41:18 UTC
Updated at2022-09-10 22:41:19 UTC
NP-MRD IDNP0306300
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol
DescriptionElymniafuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on Elymniafuran.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)


  Mrv1652309112200412D          

 12 12  0  0  1  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5592    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    3.0663    0.0000 O   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
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7473    1.1564   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.0209   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -0.0248    0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3345   -1.4373    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.7376    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.5289   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.5027   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -0.5150   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -0.0794    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.8339    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    1.1771    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    1.4639    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    1.1476   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.0389   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -0.8783   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -1.9510   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -2.0293    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.5012    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    1.6284    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.5842   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -0.0533   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -1.4744   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.0964    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -0.1631    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.7246   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    1.7755    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  2  0
 11 12  1  0
 12  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  1
  3  2  1  0
  2  1  2  3
  7  8  2  0
  8  9  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
  6 20  1  0
  6 21  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  2 15  1  0
  1 13  1  0
  1 14  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)


  Mrv1652309112200412D          

 12 12  0  0  1  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5592    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    3.0663    0.0000 O   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
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=COC(C[C@](C)(O)C=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-4-10(3,11)6-9-5-8(2)7-12-9/h4-5,7,11H,1,6H2,2-3H3/t10-/m1/s1

> <INCHI_KEY>
WCTXPCHGTVGRON-SNVBAGLBSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.531456451821274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol

> <JCHEM_LOGP>
1.9111173826666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.382885687244823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.738422978143559

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
48.642500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)

Download
PDB for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.608   5.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.044   3.056   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.496   5.724   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.060   3.620   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)
Download
SMILES for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)
CC1=COC(C[C@](C)(O)C=C)=C1
Download
INCHI for NP0306300 ((2s)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol)
InChI=1S/C10H14O2/c1-4-10(3,11)6-9-5-8(2)7-12-9/h4-5,7,11H,1,6H2,2-3H3/t10-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O2
Average Mass166.2200 Da
Monoisotopic Mass166.09938 Da
IUPAC Name(2S)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol
Traditional Name(2S)-2-methyl-1-(4-methylfuran-2-yl)but-3-en-2-ol
CAS Registry NumberNot Available
SMILES
CC1=COC(C[C@](C)(O)C=C)=C1
InChI Identifier
InChI=1S/C10H14O2/c1-4-10(3,11)6-9-5-8(2)7-12-9/h4-5,7,11H,1,6H2,2-3H3/t10-/m1/s1
InChI KeyWCTXPCHGTVGRON-SNVBAGLBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Tertiary alcohol
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.91ChemAxon
pKa (Strongest Acidic)14.38ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.64 m³·mol⁻¹ChemAxon
Polarizability18.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8972444  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10797138  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]