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Showing NP-Card for 2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol (NP0325116)

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Record Information
Version2.0
Created at2022-09-12 05:37:47 UTC
Updated at2022-09-12 05:37:47 UTC
NP-MRD IDNP0325116
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
Description2-[(2R,3R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol is found in Thevetia peruviana. Based on a literature review very few articles have been published on 2-[(2R,3R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)


  Mrv1652309122207372D          

 12 12  0  0  1  0            999 V2000
    1.5021    1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    2.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   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
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)

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3D SDF for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)

  Mrv1652309122207372D          

 12 12  0  0  1  0            999 V2000
    1.5021    1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    2.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   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
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@]1(CCO)O[C@@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O4/c1-7(2,11)8(3-4-9)6(5-10)12-8/h6,9-11H,3-5H2,1-2H3/t6-,8-/m1/s1

> <INCHI_KEY>
IGPCRMICZJFRCK-HTRCEHHLSA-N

> <FORMULA>
C8H16O4

> <MOLECULAR_WEIGHT>
176.212

> <EXACT_MASS>
176.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.08685072118118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,3R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol

> <JCHEM_LOGP>
-1.3168672586666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.666332947497704

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904464099608123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.418047523301265

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
43.0728

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,3R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)
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PDB for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)
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       2.804   3.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.614   1.469   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.634   3.829   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.468   4.166   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.979   4.692   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.215   0.325   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.659  -1.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    9   10                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)
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SMILES for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)
CC(C)(O)[C@]1(CCO)O[C@@H]1CO
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INCHI for NP0325116 (2-[(2r,3r)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol)
InChI=1S/C8H16O4/c1-7(2,11)8(3-4-9)6(5-10)12-8/h6,9-11H,3-5H2,1-2H3/t6-,8-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O4
Average Mass176.2120 Da
Monoisotopic Mass176.10486 Da
IUPAC Name2-[(2R,3R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
Traditional Name2-[(2R,3R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)(O)[C@]1(CCO)O[C@@H]1CO
InChI Identifier
InChI=1S/C8H16O4/c1-7(2,11)8(3-4-9)6(5-10)12-8/h6,9-11H,3-5H2,1-2H3/t6-,8-/m1/s1
InChI KeyIGPCRMICZJFRCK-HTRCEHHLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Thevetia peruvianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Tertiary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP-1.3ChemAxon
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.07 m³·mol⁻¹ChemAxon
Polarizability18.09 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 ID110548112  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162992333  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]