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Showing NP-Card for 1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene (NP0050241)

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Record Information
Version2.0
Created at2022-04-27 20:49:33 UTC
Updated at2022-04-27 20:49:33 UTC
NP-MRD IDNP0050241
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene
Description(2S,3S)-2-[(1S)-cyclohepta-2,5-dien-1-yl]-3-ethenyloxirane belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). 1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene is found in Laminaria digita. Based on a literature review very few articles have been published on (2S,3S)-2-[(1S)-cyclohepta-2,5-dien-1-yl]-3-ethenyloxirane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)


  Mrv1652304272222492D          

 12 13  0  0  1  0            999 V2000
    1.0699   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.3068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7679   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -2.0212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7715   -2.4337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7099   -3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
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3D MOL for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)

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3D SDF for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)

  Mrv1652304272222492D          

 12 13  0  0  1  0            999 V2000
    1.0699   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.3068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7679   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -2.0212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7715   -2.4337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7099   -3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=C[C@@H]1O[C@H]1[C@H]1CC=CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-2-10-11(12-10)9-7-5-3-4-6-8-9/h2-3,5-6,8-11H,1,4,7H2/t9-,10-,11-/m0/s1

> <INCHI_KEY>
SAIFUMPWZOSPHE-DCAQKATOSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.232

> <EXACT_MASS>
162.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90435346805138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-[(1S)-cyclohepta-2,5-dien-1-yl]-3-ethenyloxirane

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.6388170749999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236771990568146

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
52.125800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(1S)-cyclohepta-2,5-dien-1-yl]-3-ethenyloxirane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)
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PDB for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0       1.997  -0.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.663  -0.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.663  -2.439   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.433  -3.773   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.107  -3.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.440  -4.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.325  -6.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.454  -7.126   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.977  -6.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.747  -5.563   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.184  -4.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.713  -3.675   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)
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SMILES for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)
C=C[C@@H]1O[C@H]1[C@H]1CC=CCC=C1
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INCHI for NP0050241 (1-(1,2-cis-Epoxybut-3-enyl)-cyclohepta-2,5-diene)
InChI=1S/C11H14O/c1-2-10-11(12-10)9-7-5-3-4-6-8-9/h2-3,5-6,8-11H,1,4,7H2/t9-,10-,11-/m0/s1
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SynonymsNot Available
Chemical FormulaC11H14O
Average Mass162.2320 Da
Monoisotopic Mass162.10447 Da
IUPAC Name(2S,3S)-2-[(1S)-cyclohepta-2,5-dien-1-yl]-3-ethenyloxirane
Traditional Name(2S,3S)-2-[(1S)-cyclohepta-2,5-dien-1-yl]-3-ethenyloxirane
CAS Registry NumberNot Available
SMILES
C=C[C@@H]1O[C@H]1[C@H]1CC=CCC=C1
InChI Identifier
InChI=1S/C11H14O/c1-2-10-11(12-10)9-7-5-3-4-6-8-9/h2-3,5-6,8-11H,1,4,7H2/t9-,10-,11-/m0/s1
InChI KeySAIFUMPWZOSPHE-DCAQKATOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Laminaria digitaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassEpoxides  
Sub ClassNot Available
Direct ParentEpoxides  
Alternative Parents
Substituents
  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • 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
logP2.83ALOGPS
logP2.64ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.13 m³·mol⁻¹ChemAxon
Polarizability18.9 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 Compound162913391  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available