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Showing NP-Card for 2,2,5,5-tetramethyloxolane (NP0291490)

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Record Information
Version1.0
Created at2022-09-09 22:36:27 UTC
Updated at2022-09-09 22:36:27 UTC
NP-MRD IDNP0291490
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2,5,5-tetramethyloxolane
Description2,2,5,5-TETRAMETHYLTETRAHYDROFURAN belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. 2,2,5,5-tetramethyloxolane is found in Tuber borchii. 2,2,5,5-TETRAMETHYLTETRAHYDROFURAN is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0291490 (2,2,5,5-tetramethyloxolane)


  Mrv1533004241503462D          

  9  9  0  0  0  0            999 V2000
    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  0  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 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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    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  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for NP0291490 (2,2,5,5-tetramethyloxolane)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.6909   -1.3092   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.1003    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    0.3762    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.9861   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    1.1990   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.0418    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.4029    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -1.1378   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.4340    0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.2551   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.1833   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.3327   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -0.2212    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.4346    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.3002    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.6240   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.9374   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.1299    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    1.2945   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.4391    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.9737    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    1.1307    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -1.7553   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.7495   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.8300   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
M  END
Download

3D SDF for NP0291490 (2,2,5,5-tetramethyloxolane)


  Mrv1533004241503462D          

  9  9  0  0  0  0            999 V2000
    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  0  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 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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    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  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3

> <INCHI_KEY>
BBLDTXFLAHKYFJ-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.215

> <EXACT_MASS>
128.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
15.67196884834441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,5,5-tetramethyloxolane

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.9246502876666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202048356796477

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
38.667500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,5,5-tetramethyloxolane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0291490 (2,2,5,5-tetramethyloxolane)

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PDB for NP0291490 (2,2,5,5-tetramethyloxolane)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.090   3.224   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       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.451  -1.821   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.217  -0.610   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0291490 (2,2,5,5-tetramethyloxolane)
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SMILES for NP0291490 (2,2,5,5-tetramethyloxolane)
CC1(C)CCC(C)(C)O1
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INCHI for NP0291490 (2,2,5,5-tetramethyloxolane)
InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O
Average Mass128.2150 Da
Monoisotopic Mass128.12012 Da
IUPAC Name2,2,5,5-tetramethyloxolane
Traditional Name2,2,5,5-tetramethyloxolane
CAS Registry NumberNot Available
SMILES
CC1(C)CCC(C)(C)O1
InChI Identifier
InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3
InChI KeyBBLDTXFLAHKYFJ-UHFFFAOYSA-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
Tuber borchiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrahydrofurans  
Sub ClassNot Available
Direct ParentTetrahydrofurans  
Alternative Parents
Substituents
  • Tetrahydrofuran
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP2.67ALOGPS
logP1.92ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.67 m³·mol⁻¹ChemAxon
Polarizability15.67 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 Compound27010  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]