Np mrd loader

Showing NP-Card for 2,2-dichlorocyclopentane-1,3-diol (NP0223573)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-06 01:42:28 UTC
Updated at2022-09-06 01:42:29 UTC
NP-MRD IDNP0223573
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2-dichlorocyclopentane-1,3-diol
Description2,2-Dichlorocyclopentane-1,3-diol belongs to the class of organic compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group. 2,2-dichlorocyclopentane-1,3-diol is found in Leptoxyphium fumago. 2,2-Dichlorocyclopentane-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)


  Mrv1533004171515552D          

  9  9  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   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
    0.1628    1.8330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7885    1.6553    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    0.6287    0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2539   -0.6835   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -1.1911   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -0.5282    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3453   -0.6288   -0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.9073    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    1.4816   -1.4937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    1.9797    1.3485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    2.4593   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    0.4549    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -1.4627    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.5254   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -2.2738   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -0.7408   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.9624    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.5701    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  7  5  1  0
  6 17  1  0
  5 16  1  1
  4 14  1  0
  4 15  1  0
  3 12  1  0
  3 13  1  0
  2 11  1  1
  1 10  1  0
M  END
Download

3D SDF for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)


  Mrv1533004171515552D          

  9  9  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   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
    0.1628    1.8330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CCC(O)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H8Cl2O2/c6-5(7)3(8)1-2-4(5)9/h3-4,8-9H,1-2H2

> <INCHI_KEY>
CXQAMTQEGSVLDJ-UHFFFAOYSA-N

> <FORMULA>
C5H8Cl2O2

> <MOLECULAR_WEIGHT>
171.02

> <EXACT_MASS>
169.9901349

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.815319671379308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichlorocyclopentane-1,3-diol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.8841496029999999

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.501932957283234

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.787390834113499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6349247290553297

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
35.94

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichlorocyclopentane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)

Download
PDB for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       0.304   3.422   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       1.816   3.422   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)
Download
SMILES for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)
OC1CCC(O)C1(Cl)Cl
Download
INCHI for NP0223573 (2,2-dichlorocyclopentane-1,3-diol)
InChI=1S/C5H8Cl2O2/c6-5(7)3(8)1-2-4(5)9/h3-4,8-9H,1-2H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC5H8Cl2O2
Average Mass171.0200 Da
Monoisotopic Mass169.99013 Da
IUPAC Name2,2-dichlorocyclopentane-1,3-diol
Traditional Name2,2-dichlorocyclopentane-1,3-diol
CAS Registry NumberNot Available
SMILES
OC1CCC(O)C1(Cl)Cl
InChI Identifier
InChI=1S/C5H8Cl2O2/c6-5(7)3(8)1-2-4(5)9/h3-4,8-9H,1-2H2
InChI KeyCXQAMTQEGSVLDJ-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
Leptoxyphium fumagoLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclopentanols  
Alternative Parents
Substituents
  • Cyclopentanol
    • 

  • Cyclic alcohol
    • 

  • Halohydrin
    • 

  • Chlorohydrin
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP0.77ALOGPS
logP0.88ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)12.79ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability14.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound246497  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]