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Showing NP-Card for (3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde (NP0265255)

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Record Information
Version2.0
Created at2022-09-08 09:10:09 UTC
Updated at2022-09-08 09:10:10 UTC
NP-MRD IDNP0265255
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde
Description(3R)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde belongs to the class of organic compounds known as benzo-1,2-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,2-dioxane ring. (3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde is found in Bombax anceps. Based on a literature review very few articles have been published on (3R)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)


  Mrv1652309082211102D          

 13 14  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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    1.2375    0.0000 O   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   -1.2375    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.2359   -0.3838   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.6691    0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9637    0.4567    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    0.0900    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    1.0225   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.4384   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    2.8496   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    0.6234   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.7059   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.6497   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -1.2641    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.1649    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.8995    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.6985   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.8260    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -0.9050   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.7286    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.1640    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    1.0456   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    3.1642   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.3816   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   -1.0542   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -2.6837   -0.1265 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  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  3 18  1  0
  3 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)


  Mrv1652309082211102D          

 13 14  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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    1.2375    0.0000 O   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   -1.2375    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC2=C(C=O)C=CC=C2OO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-7-5-9-8(6-11)3-2-4-10(9)13-12-7/h2-4,6-7H,5H2,1H3/t7-/m1/s1

> <INCHI_KEY>
HAVVTRFZWPOIAG-SSDOTTSWSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.187

> <EXACT_MASS>
178.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.01191322221777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde

> <JCHEM_LOGP>
2.1356433556666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.05008164687179

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
48.18380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)

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PDB for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   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  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)
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SMILES for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)
C[C@@H]1CC2=C(C=O)C=CC=C2OO1
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INCHI for NP0265255 ((3r)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde)
InChI=1S/C10H10O3/c1-7-5-9-8(6-11)3-2-4-10(9)13-12-7/h2-4,6-7H,5H2,1H3/t7-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H10O3
Average Mass178.1870 Da
Monoisotopic Mass178.06299 Da
IUPAC Name(3R)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde
Traditional Name(3R)-3-methyl-3,4-dihydro-1,2-benzodioxine-5-carbaldehyde
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC2=C(C=O)C=CC=C2OO1
InChI Identifier
InChI=1S/C10H10O3/c1-7-5-9-8(6-11)3-2-4-10(9)13-12-7/h2-4,6-7H,5H2,1H3/t7-/m1/s1
InChI KeyHAVVTRFZWPOIAG-SSDOTTSWSA-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
Bombax ancepsLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzo-1,2-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,2-dioxane ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzodioxanes  
Sub ClassBenzo-1,2-dioxanes  
Direct ParentBenzo-1,2-dioxanes  
Alternative Parents
Substituents
  • Benzo-1,2-dioxane
    • 

  • Aryl-aldehyde
    • 

  • Benzenoid
    • 

  • Ortho-dioxin
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP2.14ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.18 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound162957279  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]