NP-MRD: Showing NP-Card for 3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde (NP0243495)

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Record Information

Version

2.0

Created at

2022-09-07 04:03:30 UTC

Updated at

2022-09-07 04:03:30 UTC

NP-MRD ID

NP0243495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde

Description

3-Chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-Chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503502D          

 29 29  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -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 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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -2.4446   -0.2226   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.2840    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.8347    1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.1431    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    0.7777    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160    1.5687   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    2.6698   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.2966   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190    2.3091   -2.9229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558    0.2078   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -0.1036   -2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548   -0.5988   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5202   -1.7762   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037   -2.0894   -1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.3268    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -1.1750    1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    0.1521    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.9194    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.9244    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    0.4084   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -0.2207   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.4390    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.9674    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -1.0797    0.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2089   -2.4869    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -0.5062   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   -1.0675   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    0.9518   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -1.0524   -1.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -0.9073   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.5998   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -0.7819   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.1617    2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    2.2800    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.7154    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    3.2645   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112   -1.0906   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1219    0.6160   -3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4144   -0.1129   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -2.4027    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -1.0607    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.5527    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.9358    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.4560   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    1.9761    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    1.3673    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.5369   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -0.4632   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.0499   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.0812   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    0.9165    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -1.4406    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -1.5827   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -0.7538    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -2.8815   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569   -0.8851   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082   -2.1513    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606   -0.4827    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    1.2584   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    1.5117    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    1.4202   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -1.9448   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 17  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 15  5  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  1
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 19 46  1  0
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 18 45  1  0
 17 42  1  0
 17 43  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
M  END


  Mrv1533004251503502D          

 29 29  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -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 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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(O)C(C)(C)O)=CCCC(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-9,13,19,26-29H,6-7,10-12H2,1-5H3

> <INCHI_KEY>
DVURAWKKNXOYHO-UHFFFAOYSA-N

> <FORMULA>
C23H33ClO5

> <MOLECULAR_WEIGHT>
424.96

> <EXACT_MASS>
424.2016519

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.1330642665698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.753640321666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.52753766444871

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.841199655504873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
120.64539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.772  12.114   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.232   9.446   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    5   16                                                  
CONECT   16   15                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃ClO₅

Average Mass

424.9600 Da

Monoisotopic Mass

424.20165 Da

IUPAC Name

3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde

Traditional Name

3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(C)(C)O)=CCCC(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

InChI Identifier

InChI=1S/C23H33ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-9,13,19,26-29H,6-7,10-12H2,1-5H3

InChI Key

DVURAWKKNXOYHO-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Hydroxybenzaldehyde
M-cresol
2-chlorophenol
2-halophenol
4-halophenol
4-chlorophenol
Resorcinol
Benzoyl
Benzaldehyde
Chlorobenzene
Phenol
Toluene
Aryl-aldehyde
Halobenzene
Aryl chloride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Tertiary alcohol
Secondary alcohol
1,2-diol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Organochloride
Organohalogen 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	4.72	ALOGPS
logP	5.75	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	120.65 m³·mol⁻¹	ChemAxon
Polarizability	47.13 Å³	ChemAxon
Number of Rings	1	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

74413103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde (NP0243495)

MOL for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

3D MOL for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

3D SDF for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

3D-SDF for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

PDB for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

3D PDB for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

SMILES for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

INCHI for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

Structure for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)

3D Structure for NP0243495 (3-chloro-5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-4,6-dihydroxy-2-methylbenzaldehyde)