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Showing NP-Card for methyl oxepine-2-carboxylate (NP0269387)

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Record Information
Version2.0
Created at2022-09-08 14:51:06 UTC
Updated at2022-09-08 14:51:07 UTC
NP-MRD IDNP0269387
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl oxepine-2-carboxylate
Description67490-10-2 Belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. methyl oxepine-2-carboxylate is found in Phellinus tremulae. 67490-10-2 Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0269387 (methyl oxepine-2-carboxylate)


  Mrv1533004191522592D          

 11 11  0  0  0  0            999 V2000
    0.1421    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for NP0269387 (methyl oxepine-2-carboxylate)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7924    0.6665    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    0.7573    0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.2453    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.2863   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.1518    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.2016   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.4713   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -0.6062   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.7387    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    1.4369    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.0140    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -0.2420    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    1.5912    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.6856   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.0146   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -2.4389   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -0.9799   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    1.2977    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    2.4497    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0269387 (methyl oxepine-2-carboxylate)


  Mrv1533004191522592D          

 11 11  0  0  0  0            999 V2000
    0.1421    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-10-8(9)7-5-3-2-4-6-11-7/h2-6H,1H3

> <INCHI_KEY>
LGWGHIVCHVTBRS-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.149

> <EXACT_MASS>
152.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.824595993302484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl oxepine-2-carboxylate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.9586412200000002

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.377227876368529

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
43.132700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl oxepine-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0269387 (methyl oxepine-2-carboxylate)

Download
PDB for NP0269387 (methyl oxepine-2-carboxylate)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.265   6.395   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.265   4.855   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.933   4.855   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.986   1.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.211   1.876   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0269387 (methyl oxepine-2-carboxylate)
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SMILES for NP0269387 (methyl oxepine-2-carboxylate)
COC(=O)C1=CC=CC=CO1
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INCHI for NP0269387 (methyl oxepine-2-carboxylate)
InChI=1S/C8H8O3/c1-10-8(9)7-5-3-2-4-6-11-7/h2-6H,1H3
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View in JSmol
Synonyms
ValueSource
2-OXEPINCARBOXYLate methyl esterGenerator
Chemical FormulaC8H8O3
Average Mass152.1490 Da
Monoisotopic Mass152.04734 Da
IUPAC Namemethyl oxepine-2-carboxylate
Traditional Namemethyl oxepine-2-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=CC=CC=CO1
InChI Identifier
InChI=1S/C8H8O3/c1-10-8(9)7-5-3-2-4-6-11-7/h2-6H,1H3
InChI KeyLGWGHIVCHVTBRS-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
Phellinus tremulaeLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentEnoate esters  
Alternative Parents
Substituents
  • Enoate ester
    • 

  • Methyl ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.64ALOGPS
logP0.96ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.13 m³·mol⁻¹ChemAxon
Polarizability14.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound45090123  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]