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Showing NP-Card for 3,4-Epoxy-p-menth-1(7)-ene (NP0337218)

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Record Information
Version2.0
Created at2024-09-11 09:52:30 UTC
Updated at2024-09-11 09:52:31 UTC
NP-MRD IDNP0337218
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Epoxy-p-menth-1(7)-ene
Description3,4-Epoxy-p-menth-1(7)-ene belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on 3,4-Epoxy-p-menth-1(7)-ene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)


  Mrv2104 05262312242D          

 11 12  0  0  0  0            999 V2000
    1.9053    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)

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3D SDF for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)

  Mrv2104 05262312242D          

 11 12  0  0  0  0            999 V2000
    1.9053    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C12CCC(=C)CC1O2

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7(2)10-5-4-8(3)6-9(10)11-10/h7,9H,3-6H2,1-2H3

> <INCHI_KEY>
ITEDXWDCHPDNGM-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.969601152195686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylidene-1-(propan-2-yl)-7-oxabicyclo[4.1.0]heptane

> <JCHEM_LOGP>
2.474938603333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2307031330812785

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
45.0868

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4-methylidene-7-oxabicyclo[4.1.0]heptane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)
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PDB for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)
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       3.557   4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.247   2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.558  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.224   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.890   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.890  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.787   2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.224   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.557   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.557   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.223   0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    8    9                                                       
CONECT    7    1    2   10                                                  
CONECT    8    3    4    6                                                  
CONECT    9    6   10   11                                                  
CONECT   10    5    7    9   11                                             
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)
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SMILES for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)
CC(C)C12CCC(=C)CC1O2
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INCHI for NP0337218 (3,4-Epoxy-p-menth-1(7)-ene)
InChI=1/C10H16O/c1-7(2)10-5-4-8(3)6-9(10)11-10/h7,9H,3-6H2,1-2H3
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SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name4-methylidene-1-(propan-2-yl)-7-oxabicyclo[4.1.0]heptane
Traditional Name1-isopropyl-4-methylidene-7-oxabicyclo[4.1.0]heptane
CAS Registry NumberNot Available
SMILES
CC(C)C12CCC(=C)CC1O2
InChI Identifier
InChI=1/C10H16O/c1-7(2)10-5-4-8(3)6-9(10)11-10/h7,9H,3-6H2,1-2H3
InChI KeyITEDXWDCHPDNGM-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 oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxepanes  
Sub ClassNot Available
Direct ParentOxepanes  
Alternative Parents
Substituents
  • Oxepane
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.47ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.09 m³·mol⁻¹ChemAxon
Polarizability17.97 ųChemAxon
Number of Rings2ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References