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Showing NP-Card for 5-Hydroxy-2-phenyl-1,3-dioxane (NP0338118)

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Record Information
Version2.0
Created at2024-09-11 13:54:59 UTC
Updated at2024-09-11 13:54:59 UTC
NP-MRD IDNP0338118
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxy-2-phenyl-1,3-dioxane
DescriptionBenzaldehyde glyceryl acetal, also known as benzalglycerin or benzylideneglycerol, belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. *Benzaldehyde glyceryl acetal*, comprising this compound and/or 2-Phenyl-1,3-dioxolane-4-methanol CVG62-I, is used as a food flavouring agent (*FEMA 2129*). Benzaldehyde glyceryl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)


  Mrv0541 02241219472D          

 13 14  0  0  0  0            999 V2000
   -0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)

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3D SDF for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)

  Mrv0541 02241219472D          

 13 14  0  0  0  0            999 V2000
   -0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC(OC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

> <INCHI_KEY>
BWKDAAFSXYPQOS-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.819295134989716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.3260652290000001

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.667437124560745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.38166300171713

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
47.39970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)
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PDB for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.308  -0.769   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.076  -4.619   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.076  -3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.308  -0.769   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.076   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.076   1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.308   2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.308   3.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.076   4.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.308   3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.308   2.309   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    4                                                            
CONECT    4    1    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)
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SMILES for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)
OC1COC(OC1)C1=CC=CC=C1
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INCHI for NP0338118 (5-Hydroxy-2-phenyl-1,3-dioxane)
InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
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Synonyms
ValueSource
Benzal glyceral acetalHMDB
Benzaldehyde 1,2,3-propanetriol cyclic acetalHMDB
Benzaldehyde glycerol cyclic acetalHMDB
Benzaldehyde, cyclic acetal with 1,2,3-propanetriolHMDB
Benzaldehyde, cyclic acetal with glycerolHMDB
BenzalglycerinHMDB
BenzylideneglycerolHMDB
Chemical FormulaC10H12O3
Average Mass180.2005 Da
Monoisotopic Mass180.07864 Da
IUPAC Name2-phenyl-1,3-dioxan-5-ol
Traditional Name2-phenyl-1,3-dioxan-5-ol
CAS Registry NumberNot Available
SMILES
OC1COC(OC1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChI KeyBWKDAAFSXYPQOS-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 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDioxanes  
Sub Class1,3-dioxanes  
Direct Parent1,3-dioxanes  
Alternative Parents
Substituents
  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Meta-dioxane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP0.8ALOGPS
logP1.33ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.4 m³·mol⁻¹ChemAxon
Polarizability18.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032174  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021440  
KNApSAcK IDNot Available
Chemspider ID66957  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74362  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References