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Showing NP-Card for 10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol (NP0331058)

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Record Information
Version2.0
Created at2022-09-12 17:01:30 UTC
Updated at2022-09-12 17:01:30 UTC
NP-MRD IDNP0331058
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol
Description10-Propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]Undec-1(7)-ene-2,6,11-triol belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. Based on a literature review very few articles have been published on 10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]Undec-1(7)-ene-2,6,11-triol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)


  Mrv1652309122219012D          

 17 19  0  0  0  0            999 V2000
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  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
    0.7145    1.2375    0.0000 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)

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3D SDF for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)

  Mrv1652309122219012D          

 17 19  0  0  0  0            999 V2000
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  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
    0.7145    1.2375    0.0000 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1OCC2=C(C(O)C3OC3C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O5/c1-2-3-6-9(14)7-5(4-16-6)8(13)11-12(17-11)10(7)15/h6,8-15H,2-4H2,1H3

> <INCHI_KEY>
AESCGIUGTAAQDV-UHFFFAOYSA-N

> <FORMULA>
C12H18O5

> <MOLECULAR_WEIGHT>
242.271

> <EXACT_MASS>
242.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.76853672437685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-propyl-4,9-dioxatricyclo[5.4.0.0^{3,5}]undec-1(7)-ene-2,6,11-triol

> <JCHEM_LOGP>
-0.9922055773333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.485904548441102

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.967214682354083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4536819232826375

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
58.7681

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10-propyl-4,9-dioxatricyclo[5.4.0.0^{3,5}]undec-1(7)-ene-2,6,11-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)
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PDB for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)
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      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   15                                                       
CONECT   15   14   13   16                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

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3D PDB for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)
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SMILES for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)
CCCC1OCC2=C(C(O)C3OC3C2O)C1O
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INCHI for NP0331058 (10-propyl-4,9-dioxatricyclo[5.4.0.0³,⁵]undec-1(7)-ene-2,6,11-triol)
InChI=1S/C12H18O5/c1-2-3-6-9(14)7-5(4-16-6)8(13)11-12(17-11)10(7)15/h6,8-15H,2-4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H18O5
Average Mass242.2710 Da
Monoisotopic Mass242.11542 Da
IUPAC Name10-propyl-4,9-dioxatricyclo[5.4.0.0^{3,5}]undec-1(7)-ene-2,6,11-triol
Traditional Name10-propyl-4,9-dioxatricyclo[5.4.0.0^{3,5}]undec-1(7)-ene-2,6,11-triol
CAS Registry NumberNot Available
SMILES
CCCC1OCC2=C(C(O)C3OC3C2O)C1O
InChI Identifier
InChI=1S/C12H18O5/c1-2-3-6-9(14)7-5(4-16-6)8(13)11-12(17-11)10(7)15/h6,8-15H,2-4H2,1H3
InChI KeyAESCGIUGTAAQDV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrans  
Sub ClassNot Available
Direct ParentPyrans  
Alternative Parents
Substituents
  • Pyran
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP-0.99ChemAxon
pKa (Strongest Acidic)12.97ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.77 m³·mol⁻¹ChemAxon
Polarizability24.77 ųChemAxon
Number of Rings3ChemAxon
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 Compound74408356  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]