Np mrd loader

Showing NP-Card for [(1r,4r)-4-isopropylcyclohexyl]methyl acetate (NP0321473)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-11 23:41:40 UTC
Updated at2022-09-11 23:41:41 UTC
NP-MRD IDNP0321473
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(1r,4r)-4-isopropylcyclohexyl]methyl acetate
Description [(1r,4r)-4-isopropylcyclohexyl]methyl acetate is found in Dysphania multifida.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)


  Mrv1652309122201412D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
Download

3D MOL for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    5.4636    0.9168   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.0998   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.0933   -1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.0139    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -1.0044   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.5815    0.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1148   -1.6106    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.8387    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.2290   -0.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9746    0.3772   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -0.6614   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.6549    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    0.7380   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    0.7680    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    1.3849    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    0.3318   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    1.7102   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.9460   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -2.0197    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.4654    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -2.1462   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -2.3189    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -1.5233    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.0636    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.0665   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    0.6014   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.6406   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -0.4390   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.7492    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    1.7924    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    2.5406   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943    1.6939    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.7669   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.5521   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    1.3734    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    1.3088   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 10  9  1  0
  9 13  1  0
 13 14  1  0
 14  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 10 26  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
  9 25  1  6
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
  6 20  1  1
  5 18  1  0
  5 19  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)


  Mrv1652309122201412D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC[C@H](COC(C)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h9,11-12H,4-8H2,1-3H3/t11-,12-

> <INCHI_KEY>
QYUMSTUEOGDSKI-HAQNSBGRSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.118834599466766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1r,4r)-4-(propan-2-yl)cyclohexyl]methyl acetate

> <JCHEM_LOGP>
3.055438467666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994419125090126

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.855999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(1r,4r)-4-isopropylcyclohexyl]methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)

Download
PDB for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

Download
3D PDB for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)
Download
SMILES for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)
CC(C)[C@H]1CC[C@H](COC(C)=O)CC1
Download
INCHI for NP0321473 ([(1r,4r)-4-isopropylcyclohexyl]methyl acetate)
InChI=1S/C12H22O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h9,11-12H,4-8H2,1-3H3/t11-,12-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O2
Average Mass198.3060 Da
Monoisotopic Mass198.16198 Da
IUPAC Name[(1r,4r)-4-(propan-2-yl)cyclohexyl]methyl acetate
Traditional Name[(1r,4r)-4-isopropylcyclohexyl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)[C@H]1CC[C@H](COC(C)=O)CC1
InChI Identifier
InChI=1S/C12H22O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h9,11-12H,4-8H2,1-3H3/t11-,12-
InChI KeyQYUMSTUEOGDSKI-HAQNSBGRSA-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
Chenopodium multifidumLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP3.06ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.86 m³·mol⁻¹ChemAxon
Polarizability24.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]