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Showing NP-Card for 3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol (NP0331048)

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Record Information
Version1.0
Created at2022-09-12 17:00:17 UTC
Updated at2022-09-12 17:00:17 UTC
NP-MRD IDNP0331048
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol
Description3-Methyl-7-oxabicyclo[4.1.0]Heptane-2,5-diol belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 3-Methyl-7-oxabicyclo[4.1.0]Heptane-2,5-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)


  Mrv1533004201503252D          

 10 11  0  0  0  0            999 V2000
    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
    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.9322   -0.9861    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.2018   -0.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2194   -0.9851   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.8792    0.0634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5223   -1.2730   -0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.4775    0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5992    1.6051   -0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.3390    0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7787    1.1469   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8133    2.1016   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.3144    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -1.7367    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -1.4704   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -0.0847   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -0.7517   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -2.0732   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.5821    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -1.2934    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.4768    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    2.1040    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    1.4077    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.9733   -0.6263 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  2  1  0
  8  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  6 19  1  1
  8 20  1  1
  9 21  1  1
 10 22  1  0
M  END
Download

3D SDF for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)


  Mrv1533004201503252D          

 10 11  0  0  0  0            999 V2000
    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
    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(O)C2OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-9H,2H2,1H3

> <INCHI_KEY>
CMZGQDPCPWKPGY-UHFFFAOYSA-N

> <FORMULA>
C7H12O3

> <MOLECULAR_WEIGHT>
144.17

> <EXACT_MASS>
144.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.681324922031902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.41734095933333293

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.313074467467914

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66863596660258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.193226383145986

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
34.3215

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)

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PDB for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)
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SMILES for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)
CC1CC(O)C2OC2C1O
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INCHI for NP0331048 (3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol)
InChI=1S/C7H12O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-9H,2H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12O3
Average Mass144.1700 Da
Monoisotopic Mass144.07864 Da
IUPAC Name3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol
Traditional Name3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol
CAS Registry NumberNot Available
SMILES
CC1CC(O)C2OC2C1O
InChI Identifier
InChI=1S/C7H12O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-9H,2H2,1H3
InChI KeyCMZGQDPCPWKPGY-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxepanes  
Sub ClassNot Available
Direct ParentOxepanes  
Alternative Parents
Substituents
  • Oxepane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • 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-0.68ALOGPS
logP-0.42ChemAxon
logS0.65ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.32 m³·mol⁻¹ChemAxon
Polarizability14.68 ųChemAxon
Number of Rings2ChemAxon
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 Compound56664395  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]