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Showing NP-Card for 4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one (NP0317601)

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Record Information
Version2.0
Created at2022-09-11 17:34:53 UTC
Updated at2022-09-11 17:34:53 UTC
NP-MRD IDNP0317601
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one
Description7-(Hept-1-en-1-yl)-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxol-2-one belongs to the class of organic compounds known as carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group. 7-(Hept-1-en-1-yl)-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxol-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)


  Mrv0541 04121512102D          

 21 22  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
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3D MOL for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)

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3D SDF for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)

  Mrv0541 04121512102D          

 21 22  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CC1=C(CO)C(O)C(O)C2OC(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3

> <INCHI_KEY>
ZDKCZSBZBVIVCB-UHFFFAOYSA-N

> <FORMULA>
C15H22O6

> <MOLECULAR_WEIGHT>
298.335

> <EXACT_MASS>
298.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.763809913224623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(hept-1-en-1-yl)-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxol-2-one

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.0963112403333335

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.319393529834471

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.881003829631009

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7798599151857175

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
75.74369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)
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PDB for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)
HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.683 -11.516   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.151 -11.677   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.381 -13.011   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.525 -10.270   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    8   16                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

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3D PDB for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)
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SMILES for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)
CCCCCC=CC1=C(CO)C(O)C(O)C2OC(=O)OC12
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INCHI for NP0317601 (4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one)
InChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O6
Average Mass298.3350 Da
Monoisotopic Mass298.14164 Da
IUPAC Name7-(hept-1-en-1-yl)-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxol-2-one
Traditional Name4-(hept-1-en-1-yl)-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one
CAS Registry NumberNot Available
SMILES
CCCCCC=CC1=C(CO)C(O)C(O)C2OC(=O)OC12
InChI Identifier
InChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3
InChI KeyZDKCZSBZBVIVCB-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 carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassCarbonic acid diesters  
Direct ParentCarbonic acid diesters  
Alternative Parents
Substituents
  • Carbonic acid diester
    • 

  • Meta-dioxolane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.42ALOGPS
logP1.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.88ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity75.74 m³·mol⁻¹ChemAxon
Polarizability31.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound73030814  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]