Np mrd loader

Showing NP-Card for 2-Phenyl-1,3-dioxolane-4-methanol (NP0337924)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:03:58 UTC
Updated at2024-09-11 13:03:59 UTC
NP-MRD IDNP0337924
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Phenyl-1,3-dioxolane-4-methanol
Description2-Phenyl-1,3-dioxolane-4-methanol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 2-Phenyl-1,3-dioxolane-4-methanol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)


  Mrv2104 05262315362D          

 13 14  0  0  0  0            999 V2000
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)

Download
3D SDF for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)

  Mrv2104 05262315362D          

 13 14  0  0  0  0            999 V2000
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1COC(O1)C1=CC=CC=C1

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

> <INCHI_KEY>
AUDDNHGBAJNKEH-UHFFFAOYNA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.203

> <EXACT_MASS>
180.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.01358832693265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenyl-1,3-dioxolan-4-yl)methanol

> <JCHEM_LOGP>
1.3260652290000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.59636589395217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9753495579853206

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
47.3997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-phenyl-1,3-dioxolan-4-yl)methanol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)
Download
PDB for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.650  -1.833   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.802   6.585   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.906   1.905   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   11                                                       
CONECT    7    9   12                                                       
CONECT    8    4    5   10                                                  
CONECT    9    6    7   13                                                  
CONECT   10    8   12   13                                                  
CONECT   11    6                                                            
CONECT   12    7   10                                                       
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

Download
3D PDB for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)
Download
SMILES for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)
OCC1COC(O1)C1=CC=CC=C1
Download
INCHI for NP0337924 (2-Phenyl-1,3-dioxolane-4-methanol)
InChI=1/C10H12O3/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O3
Average Mass180.2030 Da
Monoisotopic Mass180.07864 Da
IUPAC Name(2-phenyl-1,3-dioxolan-4-yl)methanol
Traditional Name(2-phenyl-1,3-dioxolan-4-yl)methanol
CAS Registry NumberNot Available
SMILES
OCC1COC(O1)C1=CC=CC=C1
InChI Identifier
InChI=1/C10H12O3/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChI KeyAUDDNHGBAJNKEH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Meta-dioxolane
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP1.33ChemAxon
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.4 m³·mol⁻¹ChemAxon
Polarizability19.01 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available