NP-MRD: Showing NP-Card for (1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate (NP0174651)

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Record Information

Version

2.0

Created at

2022-09-03 11:56:13 UTC

Updated at

2022-09-03 11:56:13 UTC

NP-MRD ID

NP0174651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate

Description

5-Epi-Boronolide belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 5-epi-Boronolide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213562D          

 26 26  0  0  1  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    2.1434   -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   -0.4125    0.0000 O   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 15  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
    3.2695   -3.4253    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -1.9382    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.3532    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.1059    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.9759   -0.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5892    2.3514   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    2.9881   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    4.3713   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.4050   -2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    1.0692    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8725    2.3118    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    3.3089    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    4.5826    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    3.1155    2.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.0648    0.3994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0394   -1.2508    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -2.0023    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -3.4498    1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.4268    2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.1394   -0.9413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2708   -0.5616   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -2.0121   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -2.6212   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.7984   -2.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -2.3429   -2.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.4366   -1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -3.8056   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -3.8339    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -3.7338    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -1.5281    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -1.6083   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.8807   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -1.6288    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.4180    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.2546   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.7273   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    4.8537   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    4.9330   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    4.3770   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    1.2196    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    5.1152   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    4.3618    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    5.2050    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.4484    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.6438    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -4.0300    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.6625    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    1.1944   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.1720   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -0.4147    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.6349   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -3.7015   -1.8473 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  1
 13 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  1
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  6
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END


  Mrv1652309032213562D          

 26 26  0  0  1  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    2.1434   -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   -0.4125    0.0000 O   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 15  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15-,17+,18+/m0/s1

> <INCHI_KEY>
BRBSZFBUFZWHCT-CWLKWCNXSA-N

> <FORMULA>
C18H26O8

> <MOLECULAR_WEIGHT>
370.398

> <EXACT_MASS>
370.162767797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68630830258699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S)-1,2-bis(acetyloxy)-1-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]heptan-3-yl acetate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.085882948333333

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.049601940855485

> <JCHEM_PKA_STRONGEST_BASIC>
-6.348760893067232

> <JCHEM_POLAR_SURFACE_AREA>
105.2

> <JCHEM_REFRACTIVITY>
89.4892

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S)-1,2-bis(acetyloxy)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₈

Average Mass

370.3980 Da

Monoisotopic Mass

370.16277 Da

IUPAC Name

(1R,2R,3S)-1,2-bis(acetyloxy)-1-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]heptan-3-yl acetate

Traditional Name

(1R,2R,3S)-1,2-bis(acetyloxy)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC=CC(=O)O1

InChI Identifier

InChI=1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15-,17+,18+/m0/s1

InChI Key

BRBSZFBUFZWHCT-CWLKWCNXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Dihydropyranone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	2.09	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	89.49 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32033813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102383938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate (NP0174651)

MOL for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

3D MOL for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

3D SDF for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

3D-SDF for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

PDB for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

3D PDB for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

SMILES for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

INCHI for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

Structure for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)

3D Structure for NP0174651 ((1r,2r,3s)-1,2-bis(acetyloxy)-1-[(2s)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl acetate)