NP-MRD: Showing NP-Card for methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate (NP0147249)

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Record Information

Version

2.0

Created at

2022-09-02 02:48:47 UTC

Updated at

2022-09-02 02:48:47 UTC

NP-MRD ID

NP0147249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate

Description

2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate is found in Piper sanctum. Based on a literature review very few articles have been published on 2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204482D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 10 27  1  0  0  0  0
  6 27  1  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
    7.6290    2.5837   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403    1.5958    0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    0.2644    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    0.0009   -0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -0.8583    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419   -1.5215    0.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7840   -2.0505   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2655   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.1200   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -0.4264    0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6240   -1.3852    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -0.8532   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.4426    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.8565   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.1179   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    0.3608   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    1.6680   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.6918    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351    0.7272    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    1.0272    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1700    0.1300    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0821    0.5095    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2188   -0.2051    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4325   -1.3635    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5361   -1.7858   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3978   -1.0204   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -0.7705    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    2.2169   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    3.3449    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    3.0568   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   -0.4749    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218   -1.5964    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -2.4232    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -3.1446   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -2.1107   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.8769   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -1.9510   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.1576   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.8281   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    0.5485    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -1.7219    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -2.2930    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.7855   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.6714    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    1.2290    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.3789    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.8666    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    0.9590   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -1.1092   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.2739    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -0.4282   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    0.4692   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    1.9233   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    2.4809   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    1.5211    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    2.7560    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.3154    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    0.7750    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    0.9417   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268    2.0740    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338    1.4347    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9359    0.0861    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3142   -1.9493    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7401   -2.7051   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6942   -1.3325   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27  6  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 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
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
M  END


  Mrv1652309022204482D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 10 27  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1CCCC(CCCCCCCCCCC2=CC=CC=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O3/c1-26-24(25)20-23-19-13-18-22(27-23)17-12-7-5-3-2-4-6-9-14-21-15-10-8-11-16-21/h8,10-11,15-16,22-23H,2-7,9,12-14,17-20H2,1H3

> <INCHI_KEY>
UYTVHKZGZWOESS-UHFFFAOYSA-N

> <FORMULA>
C24H38O3

> <MOLECULAR_WEIGHT>
374.565

> <EXACT_MASS>
374.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.88434871490035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
6.969592114666667

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.169429104009207

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
110.82460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [6-(10-phenyldecyl)oxan-2-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
2H-Pyran-2-acetate, tetrahydro-6-(10-phenyldecyl)-, methyl ester	Generator

Chemical Formula

C₂₄H₃₈O₃

Average Mass

374.5650 Da

Monoisotopic Mass

374.28210 Da

IUPAC Name

methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate

Traditional Name

methyl [6-(10-phenyldecyl)oxan-2-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1CCCC(CCCCCCCCCCC2=CC=CC=C2)O1

InChI Identifier

InChI=1S/C24H38O3/c1-26-24(25)20-23-19-13-18-22(27-23)17-12-7-5-3-2-4-6-9-14-21-15-10-8-11-16-21/h8,10-11,15-16,22-23H,2-7,9,12-14,17-20H2,1H3

InChI Key

UYTVHKZGZWOESS-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
Piper sanctum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Monocyclic benzene moiety
Oxane
Benzenoid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	7.16	ALOGPS
logP	6.97	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	110.82 m³·mol⁻¹	ChemAxon
Polarizability	46.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

4438006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5273615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate (NP0147249)

MOL for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

3D MOL for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

3D SDF for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

3D-SDF for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

PDB for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

3D PDB for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

SMILES for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

INCHI for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

Structure for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)

3D Structure for NP0147249 (methyl 2-[6-(10-phenyldecyl)oxan-2-yl]acetate)