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Showing NP-Card for 2-(3-Phenylpropyl)tetrahydrofuran (NP0337771)

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Record Information
Version2.0
Created at2024-09-11 12:22:56 UTC
Updated at2024-09-11 12:22:57 UTC
NP-MRD IDNP0337771
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(3-Phenylpropyl)tetrahydrofuran
Description2-(3-Phenylpropyl)tetrahydrofuran belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-(3-Phenylpropyl)tetrahydrofuran was first documented in 2021 (PMID: 33465463). Based on a literature review very few articles have been published on 2-(3-Phenylpropyl)tetrahydrofuran.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)


  Mrv2104 05262314552D          

 14 15  0  0  0  0            999 V2000
    2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)

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3D SDF for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)

  Mrv2104 05262314552D          

 14 15  0  0  0  0            999 V2000
    2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(CC1CCCO1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2

> <INCHI_KEY>
PBXKRPSGIACPQF-UHFFFAOYNA-N

> <FORMULA>
C13H18O

> <MOLECULAR_WEIGHT>
190.286

> <EXACT_MASS>
190.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.118822097462207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-phenylpropyl)oxolane

> <JCHEM_LOGP>
3.4923856239999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.144481350739688

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
58.79330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylpropyltetrahydrofuran

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)
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PDB for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.802   8.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   9.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.907  -0.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   8.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803   6.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.382   1.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.367  -0.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469   6.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.137   2.195   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.891   1.290   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8    9                                                       
CONECT    5   10   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    4   13                                                       
CONECT   10    5   13                                                       
CONECT   11    5   14                                                       
CONECT   12    6    7    8                                                  
CONECT   13    9   10   14                                                  
CONECT   14   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)
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SMILES for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)
C(CC1CCCO1)CC1=CC=CC=C1
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INCHI for NP0337771 (2-(3-Phenylpropyl)tetrahydrofuran)
InChI=1/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H18O
Average Mass190.2860 Da
Monoisotopic Mass190.13577 Da
IUPAC Name2-(3-phenylpropyl)oxolane
Traditional Name2-phenylpropyltetrahydrofuran
CAS Registry NumberNot Available
SMILES
C(CC1CCCO1)CC1=CC=CC=C1
InChI Identifier
InChI=1/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2
InChI KeyPBXKRPSGIACPQF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Tetrahydrofuran
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP3.49ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.79 m³·mol⁻¹ChemAxon
Polarizability23.12 ųChemAxon
Number of Rings2ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Api AM, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Kumar M, Lapczynski A, Lavelle M, Lee I, Liebler DC, Moustakas H, Na M, Penning TM, Ritacco G, Romine J, Sadekar N, Schultz TW, Selechnik D, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y: RIFM fragrance ingredient safety assessment, 2-(3-phenylpropyl)tetrahydrofuran, CAS Registry Number 3208-40-0. Food Chem Toxicol. 2021 Mar;149 Suppl 1:111986. doi: 10.1016/j.fct.2021.111986.  Epub 2021 Jan 16. [PubMed:33465463  ]