NP-MRD: Showing NP-Card for 3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid (NP0320097)

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Record Information

Version

2.0

Created at

2022-09-11 21:31:30 UTC

Updated at

2022-09-11 21:31:30 UTC

NP-MRD ID

NP0320097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid

Description

3-[5-(Acetyloxy)-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. 3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid is found in Calophyllum blancoi. 3-[5-(Acetyloxy)-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502202D          

 31 33  0  0  0  0            999 V2000
    2.8579    1.6500    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
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   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
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    1.3309   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   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
  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  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 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  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 24 31  2  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.3475   -0.2567    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -1.0428    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.2522    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.9488   -0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7374   -1.2451   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -2.1235   -2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.7579   -3.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -3.3297   -1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -0.3470    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573    0.9549    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    1.4418    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.6890    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    1.2189    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    1.8462    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    2.3903    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    1.9023   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.6023    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -1.1149    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.4288   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -2.8822   -1.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5768   -4.3773   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -2.5745   -0.7068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0253   -2.3447   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -1.4393    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.1554    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    2.8108    1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    3.5780    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    3.0866    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    3.4686    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.8253   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    1.7364    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    0.5110    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.9867    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    0.1871    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -2.0054    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.1373   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    0.0054    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    0.7324   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -1.9736    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -1.6188   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -0.2045   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -3.4849   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    2.8548   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    3.1919    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    1.6059    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -2.3723   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -4.6044   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -4.6089   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -4.9155   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -3.4959   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -1.6416   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -3.2882   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -1.8959   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    3.1782    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    4.6102    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    3.2667    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.9148    3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    4.5770    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    3.6565   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    4.8918    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    3.3244   -0.9218 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  8  1  0
  6  7  2  0
  4  9  1  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 17  1  0
 17 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 11  1  0
 11 10  2  0
 10 31  1  0
 31 28  1  0
 28 29  1  0
 28 30  1  0
 28 27  1  0
 27 26  2  0
 10  9  1  0
 17 18  1  0
 26 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  5 41  1  0
  8 42  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  1
 23 51  1  0
 23 52  1  0
 23 53  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 27 55  1  0
 26 54  1  0
M  END


  Mrv1533004161502202D          

 31 33  0  0  0  0            999 V2000
    2.8579    1.6500    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
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   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
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    1.3309   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   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
  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  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 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  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 24 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0320097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CC(O)=O)C1=C2OC(C)C(C)C(=O)C2=C(OC(C)=O)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-7-8-15(11-17(26)27)18-22-16(9-10-24(5,6)31-22)21(30-14(4)25)19-20(28)12(2)13(3)29-23(18)19/h9-10,12-13,15H,7-8,11H2,1-6H3,(H,26,27)

> <INCHI_KEY>
ZFZNPTWZVSMXSK-UHFFFAOYSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.23371060726925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[9-(acetyloxy)-5,5,12,13-tetramethyl-11-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraen-2-yl]hexanoic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.037482888000001

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.73430838575656

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.82376292989845

> <JCHEM_PKA_STRONGEST_BASIC>
-4.638100983631061

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
115.24260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9-(acetyloxy)-5,5,12,13-tetramethyl-11-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraen-2-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.484  -2.577   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.474  -0.863   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   31                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30    9   24                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-[5-(Acetyloxy)-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoate	Generator

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

3-[9-(acetyloxy)-5,5,12,13-tetramethyl-11-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraen-2-yl]hexanoic acid

Traditional Name

3-[9-(acetyloxy)-5,5,12,13-tetramethyl-11-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraen-2-yl]hexanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(CC(O)=O)C1=C2OC(C)C(C)C(=O)C2=C(OC(C)=O)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C24H30O7/c1-7-8-15(11-17(26)27)18-22-16(9-10-24(5,6)31-22)21(30-14(4)25)19-20(28)12(2)13(3)29-23(18)19/h9-10,12-13,15H,7-8,11H2,1-6H3,(H,26,27)

InChI Key

ZFZNPTWZVSMXSK-UHFFFAOYSA-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

Species Name	Source	Reference
Calophyllum blancoi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aryl alkyl ketone
Aryl ketone
Medium-chain fatty acid
Alkyl aryl ether
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.84	ALOGPS
logP	4.04	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.24 m³·mol⁻¹	ChemAxon
Polarizability	46.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72782352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid (NP0320097)

MOL for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

3D MOL for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

3D SDF for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

3D-SDF for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

PDB for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

3D PDB for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

SMILES for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

INCHI for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

Structure for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)

3D Structure for NP0320097 (3-[5-(acetyloxy)-2,2,7,8-tetramethyl-6-oxo-7h,8h-pyrano[3,2-g]chromen-10-yl]hexanoic acid)