NP-MRD: Showing NP-Card for [(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate (NP0305109)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 20:39:12 UTC

Updated at

2022-09-10 20:39:12 UTC

NP-MRD ID

NP0305109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate

Description

[(2AS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-2H,2aH,3H,5H,6H,7H,7aH,7bH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Based on a literature review very few articles have been published on [(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-2H,2aH,3H,5H,6H,7H,7aH,7bH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222392D          

 29 32  0  0  1  0            999 V2000
    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
    2.1434   -2.8875    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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  2  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
    7.1447   -4.1250    0.0000 C   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 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3289   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0144   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -5.9945    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -6.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6846   -6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -7.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -5.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -5.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  1  0  0  0
  9 29  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
    8.2153    1.2110   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    0.8786   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -0.3601    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    0.7920   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.4688    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    0.2964    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    0.3323    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    0.0158    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.0475    0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8663    1.2878   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    1.6635    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.4427   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    0.5389   -0.9328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8734    0.9977   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    1.7996   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    1.5016    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919    0.7408   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.5888   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -1.4488    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -1.2259   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.5942   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.5939    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.9502    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -2.5159    2.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3996   -2.1797    3.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -2.4427    4.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.4165    3.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.5805    2.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1252   -0.3495    1.5679 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2148    0.8212   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    0.7188   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075    2.3054   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    1.7321    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256   -0.5784    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711   -0.1915    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -1.2540    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    0.0600   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    1.7714   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.7806    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.9625    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.8368   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    2.0362    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    1.2507   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    2.4353   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    2.0961    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    0.4315   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    0.6837   -3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    2.0751   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    2.4004   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.4502    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    2.4818    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    0.9889    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    1.2996   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    0.5861   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -0.9784    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265   -1.6158    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647   -2.4732    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -0.5209   -3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002   -2.1571   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6816   -1.4598   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.5552   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -0.7197   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -2.6744    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -2.0623    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -3.5351    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -2.0339    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.5307    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 22  2  0
 22 23  1  0
 23 24  1  0
 24 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 28 29  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 29  9  1  0
 21 13  1  0
 29 22  1  0
 25 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  6
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 28 66  1  1
 29 67  1  1
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
M  END


  Mrv1652309102222392D          

 29 32  0  0  1  0            999 V2000
    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
    2.1434   -2.8875    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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  2  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
    7.1447   -4.1250    0.0000 C   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 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3289   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0144   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -5.9945    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -6.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6846   -6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -7.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -5.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -5.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  1  0  0  0
  9 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC[C@@H]1CCC(=C2C[C@H]3[C@H](OC3=O)[C@@H]12)[C@]1(C)CCCC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-15(2)11-20(26)28-13-16-7-8-19(25(5)10-6-9-24(3,4)14-25)17-12-18-22(21(16)17)29-23(18)27/h15-16,18,21-22H,6-14H2,1-5H3/t16-,18-,21-,22-,25+/m0/s1

> <INCHI_KEY>
FXZDZTGFFKXNJM-DKWMSVJJSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22878309028034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-2H,2aH,3H,5H,6H,7H,7aH,7bH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate

> <JCHEM_LOGP>
5.084657454666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.773428753700034

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
112.79769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-2aH,3H,5H,6H,7H,7aH,7bH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   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  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.681 -11.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.197  -8.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.714  -8.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.704  -9.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.177 -10.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.694 -11.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.177 -12.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.660 -11.190   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.683 -11.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.151 -11.677   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.745 -12.304   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.193 -13.741   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.118 -10.897   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.525 -10.270   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   13                                                       
CONECT   22   12   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   22    9                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
[(2AS,7R,7as,7BR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-2H,2ah,3H,5H,6H,7H,7ah,7BH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₅H₃₈O₄

Average Mass

402.5750 Da

Monoisotopic Mass

402.27701 Da

IUPAC Name

[(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-2H,2aH,3H,5H,6H,7H,7aH,7bH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate

Traditional Name

[(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-2aH,3H,5H,6H,7H,7aH,7bH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC[C@@H]1CCC(=C2C[C@H]3[C@H](OC3=O)[C@@H]12)[C@]1(C)CCCC(C)(C)C1

InChI Identifier

InChI=1S/C25H38O4/c1-15(2)11-20(26)28-13-16-7-8-19(25(5)10-6-9-24(3,4)14-25)17-12-18-22(21(16)17)29-23(18)27/h15-16,18,21-22H,6-14H2,1-5H3/t16-,18-,21-,22-,25+/m0/s1

InChI Key

FXZDZTGFFKXNJM-DKWMSVJJSA-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 lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Fatty acid ester
Oxepane
Dicarboxylic acid or derivatives
Fatty acyl
Beta_propiolactone
Carboxylic acid ester
Lactone
Oxetane
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.08	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.8 m³·mol⁻¹	ChemAxon
Polarizability	47.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

13819275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate (NP0305109)

MOL for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

3D MOL for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

3D SDF for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

3D-SDF for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

PDB for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

3D PDB for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

SMILES for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

INCHI for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

Structure for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)

3D Structure for NP0305109 ([(2as,7r,7as,7br)-2-oxo-4-[(1r)-1,3,3-trimethylcyclohexyl]-2ah,3h,5h,6h,7h,7ah,7bh-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate)