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Showing NP-Card for (3s)-4-methylideneoxolan-3-ol (NP0210478)

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Record Information
Version2.0
Created at2022-09-05 08:18:44 UTC
Updated at2022-09-05 08:18:44 UTC
NP-MRD IDNP0210478
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3s)-4-methylideneoxolan-3-ol
DescriptionSCHEMBL14393466 belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. (3s)-4-methylideneoxolan-3-ol is found in Artabotrys hexapetalus and Magnolia compressa. Based on a literature review very few articles have been published on SCHEMBL14393466.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0210478 ((3s)-4-methylideneoxolan-3-ol)


  Mrv1652309052210182D          

  7  7  0  0  1  0            999 V2000
    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 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  1  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
M  END
Download

3D MOL for NP0210478 ((3s)-4-methylideneoxolan-3-ol)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.7607   -0.9875   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.2698    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    1.0201    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.7652    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.9479   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -0.4850   -0.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0278   -1.1511   -1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.6550   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -1.9043   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    0.8058    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4650    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    1.1175    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    1.1888   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -1.0199    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.8377   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2  6  1  0
  7 15  1  0
  6 14  1  1
  5 12  1  0
  5 13  1  0
  3 10  1  0
  3 11  1  0
  1  8  1  0
  1  9  1  0
M  END
Download

3D SDF for NP0210478 ((3s)-4-methylideneoxolan-3-ol)


  Mrv1652309052210182D          

  7  7  0  0  1  0            999 V2000
    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 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  1  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0210478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1COCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-4-2-7-3-5(4)6/h5-6H,1-3H2/t5-/m1/s1

> <INCHI_KEY>
UYNNDGRREXXGBW-RXMQYKEDSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.117

> <EXACT_MASS>
100.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.157091116483366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-methylideneoxolan-3-ol

> <JCHEM_LOGP>
-0.2933684999999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.785528240371544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3300099476614866

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
25.933099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-methylideneoxolan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0210478 ((3s)-4-methylideneoxolan-3-ol)

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PDB for NP0210478 ((3s)-4-methylideneoxolan-3-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0210478 ((3s)-4-methylideneoxolan-3-ol)
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SMILES for NP0210478 ((3s)-4-methylideneoxolan-3-ol)
O[C@@H]1COCC1=C
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INCHI for NP0210478 ((3s)-4-methylideneoxolan-3-ol)
InChI=1S/C5H8O2/c1-4-2-7-3-5(4)6/h5-6H,1-3H2/t5-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H8O2
Average Mass100.1170 Da
Monoisotopic Mass100.05243 Da
IUPAC Name(3S)-4-methylideneoxolan-3-ol
Traditional Name(3S)-4-methylideneoxolan-3-ol
CAS Registry NumberNot Available
SMILES
O[C@@H]1COCC1=C
InChI Identifier
InChI=1S/C5H8O2/c1-4-2-7-3-5(4)6/h5-6H,1-3H2/t5-/m1/s1
InChI KeyUYNNDGRREXXGBW-RXMQYKEDSA-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 Origin
Species NameSourceReference
Artabotrys hexapetalusLOTUS Database
Michelia compressaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxolanes  
Sub ClassNot Available
Direct ParentOxolanes  
Alternative Parents
Substituents
  • Oxolane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP-0.29ChemAxon
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.93 m³·mol⁻¹ChemAxon
Polarizability10.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound89323980  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]