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Showing NP-Card for 3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione (NP0291649)

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Record Information
Version1.0
Created at2022-09-09 22:49:11 UTC
Updated at2022-09-09 22:49:11 UTC
NP-MRD IDNP0291649
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione
Description3-Methyl-4,11-dioxabicyclo[8.1.0]Undec-8-ene-5,7-dione belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. 3-Methyl-4,11-dioxabicyclo[8.1.0]Undec-8-ene-5,7-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)


  Mrv1533004171522232D          

 14 15  0  0  0  0            999 V2000
    2.0392   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8984    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
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
Download

3D MOL for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.0597   -1.1369    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -0.6997    0.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5407    0.7500   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.5063    0.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1942    2.7660   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    1.7326   -0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9935    1.7691    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.7446    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -0.6215    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.1817   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.4100    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.5552   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -1.7176   -1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -1.5102   -0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -0.6012    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -0.8922   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -2.2329    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -0.9079    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.8901   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    1.2344    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.5834    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    1.2709   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    2.7498    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.9715    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -2.4656    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -1.0358    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
  6  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  3 20  1  0
  4 21  1  1
  6 22  1  6
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)


  Mrv1533004171522232D          

 14 15  0  0  0  0            999 V2000
    2.0392   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8984    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
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC2C=CC(=O)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3

> <INCHI_KEY>
MXRJZFNJVFPSQN-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.043773403064144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.9027046759999997

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.84301192976821

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9429810945858845

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227277409663656

> <JCHEM_POLAR_SURFACE_AREA>
55.900000000000006

> <JCHEM_REFRACTIVITY>
48.8417

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)

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PDB for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)
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  C   UNK     0       3.806  -0.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.929   0.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.395   0.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.518   1.424   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.359   2.690   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.175   2.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.710   2.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.368   4.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.903   4.462   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.561   5.854   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.780   3.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.122   1.804   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.999   0.538   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.587   1.677   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    6                                                       
CONECT    6    5    4    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)
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SMILES for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)
CC1CC2OC2C=CC(=O)CC(=O)O1
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INCHI for NP0291649 (3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione)
InChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O4
Average Mass196.2020 Da
Monoisotopic Mass196.07356 Da
IUPAC Name3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione
Traditional Name3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione
CAS Registry NumberNot Available
SMILES
CC1CC2OC2C=CC(=O)CC(=O)O1
InChI Identifier
InChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3
InChI KeyMXRJZFNJVFPSQN-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct Parent1,3-dicarbonyl compounds  
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
    • 

  • Cyclic ketone
    • 

  • Lactone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.13ALOGPS
logP0.9ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.94ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.9 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.84 m³·mol⁻¹ChemAxon
Polarizability19.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]