NP-MRD: Showing NP-Card for (2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol (NP0187677)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 03:53:41 UTC

Updated at

2022-09-04 03:53:41 UTC

NP-MRD ID

NP0187677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol

Description

Sodwanone P belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on Sodwanone P.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205532D          

 35 40  0  0  1  0            999 V2000
    1.3608   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4743   -3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -2.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3174   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1325   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    0.3653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8093   -0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    1.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    2.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  5 35  1  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    1.0379   -2.7091    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.8578    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2039   -2.3393   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -1.9616   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -0.7095   -0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8725   -0.0442   -1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    0.8153   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7447    1.9113   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.3824    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.2272   -0.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8136   -0.4004    0.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9541    0.0909    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    0.1700   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.2114    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    0.4705   -0.4140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6302    1.9727   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    0.1243   -1.8566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7532    1.3907   -2.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -0.4596   -2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -1.5694   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -1.1685    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0380   -1.2325    0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -0.1855    1.4295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5060   -0.3332    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -0.0189    2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.1238    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    0.1673    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0187    1.2365    0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    1.0920    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    2.2687    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    0.9392   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -0.1242    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    0.5697    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716   -0.9132   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -0.9811    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -2.1880    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -3.5353    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -3.2955    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -2.0213    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -3.4546   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.8675   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -1.8799   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -2.7898   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.2513   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    2.7471   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    2.3555   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.2002    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    1.1247    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.6913   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.3690    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.1877    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -0.2712    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.0152   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    1.2926   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.2798    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    0.1481    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    2.5338   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    2.0973    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    2.3623   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.6166   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.6399   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.2168   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.1435   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    0.3090   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -0.8321   -3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -1.8548   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -2.4714   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -1.9470    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895   -1.0052    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.9338    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -0.8606    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.0169    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.8402    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    2.9859    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4099    1.9373    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    2.7529    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    1.2168   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8740    1.6079   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -0.1012   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    0.0597    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895    0.4153    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    1.6480    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512   -1.8733   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153   -0.2630   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -1.1295    0.5524 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
 29 31  1  0
  7 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11  2  1  0
 27 15  1  0
 10  5  1  0
 27 21  1  0
  5 35  1  1
 29 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  1
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
M  END


  Mrv1652309042205532D          

 35 40  0  0  1  0            999 V2000
    1.3608   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4743   -3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -2.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3174   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1325   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    0.3653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8093   -0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    1.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    2.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC23OC(CCC2[C@@]1(C)CC[C@@]1(C)[C@H](C)CCC2OC4(O)CCC12OC4(C)C)C(C)(C)O3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-19-13-14-29-21(10-12-22(32-29)24(3,4)34-29)26(19,7)15-16-27(8)20(2)9-11-23-28(27)17-18-30(31,33-23)25(5,6)35-28/h19-23,31H,9-18H2,1-8H3/t19-,20+,21?,22?,23?,26-,27-,28?,29?,30?/m0/s1

> <INCHI_KEY>
XLYJXKZIMRSICR-TUCSDNMMSA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.725

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.38458192048674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2,3,9,9-tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0^{1,6}]dodecan-8-ol

> <JCHEM_LOGP>
6.384582196000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.991322750316233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7534598746549652

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
135.6043

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2,3,9,9-tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0^{1,6}]dodecan-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.540  -4.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.107  -4.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.885  -6.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.545  -6.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.833  -5.962   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.122  -5.626   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.499  -5.497   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.310  -3.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.832  -3.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.577  -4.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.102  -3.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.592  -2.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.829  -2.557   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.232  -1.138   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.164   0.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.114  -1.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.266   0.682   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.511  -0.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.396   2.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.973   3.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.441   2.446   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.696   3.631   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.387   3.164   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.572   4.147   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.215   2.543   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.970   1.214   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.640   0.728   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.340   0.186   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.530   1.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.597   0.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.058   1.625   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.291  -7.095   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.831  -7.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.415  -8.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.696  -7.394   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   35                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   15   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    7   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32    5                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₅

Average Mass

490.7250 Da

Monoisotopic Mass

490.36582 Da

IUPAC Name

(2S,3R)-2,3,9,9-tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0^{1,6}]dodecan-8-ol

Traditional Name

(2S,3R)-2,3,9,9-tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0^{1,6}]dodecan-8-ol

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC23OC(CCC2[C@@]1(C)CC[C@@]1(C)[C@H](C)CCC2OC4(O)CCC12OC4(C)C)C(C)(C)O3

InChI Identifier

InChI=1S/C30H50O5/c1-19-13-14-29-21(10-12-22(32-29)24(3,4)34-29)26(19,7)15-16-27(8)20(2)9-11-23-28(27)17-18-30(31,33-23)25(5,6)35-28/h19-23,31H,9-18H2,1-8H3/t19-,20+,21?,22?,23?,26-,27-,28?,29?,30?/m0/s1

InChI Key

XLYJXKZIMRSICR-TUCSDNMMSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Ketal
Oxepane
Oxane
Para-dioxane
Meta-dioxolane
Hemiacetal
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	6.38	ChemAxon
pKa (Strongest Acidic)	10.99	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.6 m³·mol⁻¹	ChemAxon
Polarizability	57.38 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

100964660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol (NP0187677)

MOL for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

3D MOL for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

3D SDF for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

3D-SDF for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

PDB for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

3D PDB for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

SMILES for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

INCHI for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

Structure for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)

3D Structure for NP0187677 ((2s,3r)-2,3,9,9-tetramethyl-2-{2-[(4s,5s)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0¹,⁶]dodecan-8-ol)