NP-MRD: Showing NP-Card for (2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate (NP0182277)

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Record Information

Version

2.0

Created at

2022-09-03 20:55:29 UTC

Updated at

2022-09-03 20:55:29 UTC

NP-MRD ID

NP0182277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate

Description

(2S)-pentan-2-yl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. (2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate is found in Tessmannia densiflora. Based on a literature review very few articles have been published on (2S)-pentan-2-yl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222552D          

 28 29  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  2  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
    2.8579   -3.3000    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6741   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156   -5.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -6.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691   -6.9994    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 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
 24 28  2  0  0  0  0
M  END

     RDKit          3D

 68 69  0  0  0  0  0  0  0  0999 V2000
    6.7545   -0.5412    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   -0.5509    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.0433   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -0.8684    0.7511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8738   -2.2942    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -0.3222    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.0115    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.2454    2.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3692    1.0296    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4207    2.4952   -2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    0.7346   -0.6951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5384   -0.4236   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.3112    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.3242    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    0.9555    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    1.0908    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723    1.7336    2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.9709    3.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    1.5273    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435   -1.5673    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392   -0.3222    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    0.2240    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863    0.1345   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -1.5957   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -0.0700   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    1.0243    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.9243    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -2.8594    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -2.3606   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -2.8102    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.1118    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    1.4717    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    1.8443    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4989   -3.4426   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.8667   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.7602   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -3.7263    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -2.8020    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.3240    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -0.3805   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    0.8094   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.8375   -3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    2.1368   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.5785   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    3.0563   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    1.7785   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    3.2500   -3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.0680   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.1789   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -0.8595   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    1.7479   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    2.1767    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -0.5233    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -0.0848    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 12 13  2  3
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 13 15  1  0
 20 11  1  0
 25 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
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  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  1
 16 51  1  0
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 21 59  1  0
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 28 68  1  0
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 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
M  END


  Mrv1652309032222552D          

 28 29  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  2  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
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6741   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156   -5.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -6.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691   -6.9994    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0182277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](C)OC(=O)CC[C@@H]1C(CC[C@@H](C)[C@]1(C)CCC1=COC=C1)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O3/c1-7-8-20(5)28-24(26)12-11-23-22(18(2)3)10-9-19(4)25(23,6)15-13-21-14-16-27-17-21/h14,16-17,19-20,23H,7-13,15H2,1-6H3/t19-,20+,23-,25+/m1/s1

> <INCHI_KEY>
TWYKMANSUWZUSO-VYVQKFEUSA-N

> <FORMULA>
C25H40O3

> <MOLECULAR_WEIGHT>
388.592

> <EXACT_MASS>
388.297745148

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.61672397569578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-pentan-2-yl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate

> <JCHEM_LOGP>
7.016336434000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7841332195401445

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
115.7478

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-pentan-2-yl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.725 -10.600   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.279 -10.600   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.095 -11.906   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.634 -11.852   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.495 -10.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.976 -11.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.029 -12.539   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.582 -13.066   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
(2S)-Pentan-2-yl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoic acid	Generator

Chemical Formula

C₂₅H₄₀O₃

Average Mass

388.5920 Da

Monoisotopic Mass

388.29775 Da

IUPAC Name

(2S)-pentan-2-yl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate

Traditional Name

(2S)-pentan-2-yl 3-[(1S,2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate

CAS Registry Number

Not Available

SMILES

CCC[C@H](C)OC(=O)CC[C@@H]1C(CC[C@@H](C)[C@]1(C)CCC1=COC=C1)=C(C)C

InChI Identifier

InChI=1S/C25H40O3/c1-7-8-20(5)28-24(26)12-11-23-22(18(2)3)10-9-19(4)25(23,6)15-13-21-14-16-27-17-21/h14,16-17,19-20,23H,7-13,15H2,1-6H3/t19-,20+,23-,25+/m1/s1

InChI Key

TWYKMANSUWZUSO-VYVQKFEUSA-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
Tessmannia densiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
P-menthane monoterpenoid
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Furan
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	7.02	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	115.75 m³·mol⁻¹	ChemAxon
Polarizability	46.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

163190722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate (NP0182277)

MOL for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

3D MOL for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

3D SDF for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

3D-SDF for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

PDB for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

3D PDB for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

SMILES for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

INCHI for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

Structure for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)

3D Structure for NP0182277 ((2s)-pentan-2-yl 3-[(1s,2s,3r)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoate)