NP-MRD: Showing NP-Card for methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate (NP0195577)

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Record Information

Version

2.0

Created at

2022-09-04 13:27:53 UTC

Updated at

2022-09-04 13:27:53 UTC

NP-MRD ID

NP0195577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate

Description

2-Hydroxy-4-methoxy-6-[(2R)-2-acetoxytridecyl]benzoic acid methyl ester belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate is found in Ononis viscosa. Based on a literature review very few articles have been published on 2-Hydroxy-4-methoxy-6-[(2R)-2-acetoxytridecyl]benzoic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215272D          

 30 30  0  0  1  0            999 V2000
   -7.9146   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.5387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5547   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    2.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -1.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.4650    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  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
 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  2  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
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
    9.0189   -0.8202    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.6555    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7323    0.8609    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    0.3466    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    0.6039   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957    0.1176    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    0.4318   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.0132   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    0.6678    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.3959    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.6532    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.0772   -0.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1237    0.2785   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.0319   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -1.2776   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -1.6833    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -3.0278    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215   -3.3872    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -0.7652    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    0.5299    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    1.4846    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    0.9426    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    2.3518    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    2.8871   -0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    3.2420    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    4.6286    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.4847   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.2809   -1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -3.7810   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -1.7244   -2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7071   -0.9828    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864   -1.1558    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.4429    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    0.9690    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782    1.2585    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    0.4071   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    1.9742    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    0.7798    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -0.7523    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    0.0848   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    1.6967   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    0.6364    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -0.9585    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -0.1271   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    1.5216   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -1.1005   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.3833   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.3741    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    1.7828    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    0.9687    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -0.7134    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.7358    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    1.7600   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.1785   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -0.4271   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    1.2595   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -2.0473   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827   -4.4310    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045   -2.7370    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993   -3.4044    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604   -1.0876    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938    1.2353    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    5.0077    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    4.8458    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    5.1105    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -4.2016   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -4.1275   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -4.0606   -1.5814 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  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 22 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 13 56  1  0
 15 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
M  END


  Mrv1652309042215272D          

 30 30  0  0  1  0            999 V2000
   -7.9146   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.5387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5547   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    2.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -1.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.4650    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  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
 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  2  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
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0195577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC[C@H](CC1=CC(OC)=CC(O)=C1C(=O)OC)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O6/c1-5-6-7-8-9-10-11-12-13-14-20(30-18(2)25)15-19-16-21(28-3)17-22(26)23(19)24(27)29-4/h16-17,20,26H,5-15H2,1-4H3/t20-/m1/s1

> <INCHI_KEY>
PISHZYLDIQXGFP-HXUWFJFHSA-N

> <FORMULA>
C24H38O6

> <MOLECULAR_WEIGHT>
422.562

> <EXACT_MASS>
422.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.34690845776353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(2R)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate

> <JCHEM_LOGP>
7.068138445333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.564511712879757

> <JCHEM_PKA_STRONGEST_BASIC>
-4.061325893714753

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
117.60159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(2R)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate

> <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     -14.774  -2.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.139  -2.112   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.702  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.504  -1.697   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.067  -2.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.869  -1.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.432  -1.835   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.234  -0.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.797  -1.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.600  -0.452   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.162  -1.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.035  -0.037   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.796   1.484   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.641   2.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.881   3.558   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.318   4.111   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.516   3.143   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.317   4.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.754   3.973   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.952   4.941   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.994   2.452   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.431   1.899   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.670   0.377   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.628   2.867   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.389   4.388   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.077  -2.527   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.514  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.712  -2.112   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.754  -4.601   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   12   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-4-methoxy-6-[(2R)-2-acetoxytridecyl]benzoate methyl ester	Generator

Chemical Formula

C₂₄H₃₈O₆

Average Mass

422.5620 Da

Monoisotopic Mass

422.26684 Da

IUPAC Name

methyl 2-[(2R)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate

Traditional Name

methyl 2-[(2R)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@H](CC1=CC(OC)=CC(O)=C1C(=O)OC)OC(C)=O

InChI Identifier

InChI=1S/C24H38O6/c1-5-6-7-8-9-10-11-12-13-14-20(30-18(2)25)15-19-16-21(28-3)17-22(26)23(19)24(27)29-4/h16-17,20,26H,5-15H2,1-4H3/t20-/m1/s1

InChI Key

PISHZYLDIQXGFP-HXUWFJFHSA-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
Ononis viscosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Salicylic acid or derivatives
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.07	ChemAxon
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	117.6 m³·mol⁻¹	ChemAxon
Polarizability	49.35 Å³	ChemAxon
Number of Rings	1	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

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

14632952

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-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate (NP0195577)

MOL for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

3D MOL for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

3D SDF for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

3D-SDF for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

PDB for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

3D PDB for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

SMILES for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

INCHI for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

Structure for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)

3D Structure for NP0195577 (methyl 2-[(2r)-2-(acetyloxy)tridecyl]-6-hydroxy-4-methoxybenzoate)