NP-MRD: Showing NP-Card for beta-cyclolavandulol (NP0031386)

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Record Information

Version

2.0

Created at

2021-06-19 22:28:52 UTC

Updated at

2021-06-29 23:59:55 UTC

NP-MRD ID

NP0031386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-cyclolavandulol

Provided By

JEOL Database JEOL Logo

Description

(2,4,4-Trimethylcyclohex-1-en-1-yl)methanol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). beta-cyclolavandulol is found in Peucedanum paniculatum L. beta-cyclolavandulol was first documented in 2005 (Vellutini, M., et al.). Based on a literature review very few articles have been published on (2,4,4-trimethylcyclohex-1-en-1-yl)methanol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100283D          

 29 29  0  0  0  0            999 V2000
    0.1052   -1.5809    4.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5340    3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.3875    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.3041    1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8270   -0.6554    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7322    1.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5957    1.8121    2.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4142    1.2286    3.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0096    2.3785    4.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.3642    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.3872    4.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6350   -2.3410    4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.1202    5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -2.0811    3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -1.5365    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.2620    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.2784    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    1.2193    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.2936    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.4922    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4190    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.0372    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.9950    5.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.9919    3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    0.9427    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.0027    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.5158    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.2074    4.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.0526    4.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
 11  8  1  0  0  0  0
  3  4  1  0  0  0  0
 11  2  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  7  6  1  0  0  0  0
  8 10  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.1052   -1.5809    4.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5340    3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.3875    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.3041    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -0.6554    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7322    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.8121    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    1.2286    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    2.3785    4.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.3642    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.3872    4.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.3410    4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.1202    5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -2.0811    3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -1.5365    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.2620    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.2784    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    1.2193    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.2936    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.4922    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4190    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.0372    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.9950    5.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.9919    3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    0.9427    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.0027    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.5158    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.2074    4.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.0526    4.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0
  3  2  2  0
  2  1  1  0
 11  8  1  0
  3  4  1  0
 11  2  1  0
  4  5  1  0
  8  7  1  0
  8  9  1  0
  7  6  1  0
  8 10  1  0
 11 28  1  0
 11 29  1  0
  7 20  1  0
  7 21  1  0
  6 18  1  0
  6 19  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END


  Mrv1652306202100283D          

 29 29  0  0  0  0            999 V2000
    0.1052   -1.5809    4.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5340    3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.3875    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.3041    1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8270   -0.6554    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7322    1.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5957    1.8121    2.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4142    1.2286    3.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0096    2.3785    4.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.3642    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.3872    4.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6350   -2.3410    4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.1202    5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -2.0811    3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -1.5365    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.2620    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.2784    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    1.2193    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.2936    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.4922    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4190    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.0372    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.9950    5.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.9919    3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    0.9427    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.0027    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.5158    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.2074    4.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.0526    4.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
 11  8  1  0  0  0  0
  3  4  1  0  0  0  0
 11  2  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  7  6  1  0  0  0  0
  8 10  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8-6-10(2,3)5-4-9(8)7-11/h11H,4-7H2,1-3H3

> <INCHI_KEY>
BIZXZBCIHICFGV-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.858613257464825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,4,4-trimethylcyclohex-1-en-1-yl)methanol

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.098507936333333

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.15173261507748

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8576321541651097

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.084999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4,4-trimethylcyclohex-1-en-1-yl)methanol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.1052   -1.5809    4.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5340    3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.3875    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.3041    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -0.6554    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7322    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.8121    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    1.2286    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    2.3785    4.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.3642    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.3872    4.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.3410    4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.1202    5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -2.0811    3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -1.5365    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.2620    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.2784    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    1.2193    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.2936    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.4922    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4190    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.0372    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.9950    5.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.9919    3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    0.9427    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.0027    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.5158    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.2074    4.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.0526    4.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0
  3  2  2  0
  2  1  1  0
 11  8  1  0
  3  4  1  0
 11  2  1  0
  4  5  1  0
  8  7  1  0
  8  9  1  0
  7  6  1  0
  8 10  1  0
 11 28  1  0
 11 29  1  0
  7 20  1  0
  7 21  1  0
  6 18  1  0
  6 19  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.105  -1.581   4.417  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.526  -0.534   3.535  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.279  -0.388   2.212  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.593  -1.304   1.391  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.827  -0.655   1.128  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.900   0.732   1.399  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.596   1.812   2.230  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.414   1.229   3.394  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.010   2.378   4.226  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.579   0.364   2.871  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.472   0.387   4.285  0.00  0.00           C+0
HETATM   12  H   UNK     0      -0.635  -2.341   4.687  0.00  0.00           H+0
HETATM   13  H   UNK     0       0.477  -1.120   5.339  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.961  -2.081   3.958  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.112  -1.537   0.435  0.00  0.00           H+0
HETATM   16  H   UNK     0       0.798  -2.262   1.874  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.125  -0.278   1.974  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.129   1.219   0.790  0.00  0.00           H+0
HETATM   19  H   UNK     0      -1.621   0.294   0.698  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.830   2.492   2.629  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.232   2.419   1.573  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.224   3.037   4.614  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.575   1.995   5.082  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.689   2.992   3.623  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.225   0.943   2.201  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.200   0.003   3.698  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.234  -0.516   2.319  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.080  -0.207   4.980  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.855   1.053   4.904  0.00  0.00           H+0
CONECT    1    2   12   13   14                                             
CONECT    2    3    1   11                                                  
CONECT    3    6    2    4                                                  
CONECT    4    3    5   15   16                                             
CONECT    5    4   17                                                       
CONECT    6    3    7   18   19                                             
CONECT    7    8    6   20   21                                             
CONECT    8   11    7    9   10                                             
CONECT    9    8   22   23   24                                             
CONECT   10    8   25   26   27                                             
CONECT   11    8    2   28   29                                             
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    4                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    7                                                            
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23    9                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

RDKit          3D

29 29  0  0  0  0  0  0  0  0999 V2000
    0.1052   -1.5809    4.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5340    3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.3875    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.3041    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -0.6554    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7322    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.8121    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    1.2286    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    2.3785    4.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.3642    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.3872    4.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.3410    4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.1202    5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -2.0811    3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -1.5365    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.2620    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.2784    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    1.2193    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.2936    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.4922    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4190    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.0372    4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.9950    5.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.9919    3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    0.9427    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.0027    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.5158    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.2074    4.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.0526    4.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0
  3  2  2  0
  2  1  1  0
 11  8  1  0
  3  4  1  0
 11  2  1  0
  4  5  1  0
  8  7  1  0
  8  9  1  0
  7  6  1  0
  8 10  1  0
 11 28  1  0
 11 29  1  0
  7 20  1  0
  7 21  1  0
  6 18  1  0
  6 19  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O

Average Mass

154.2530 Da

Monoisotopic Mass

154.13577 Da

IUPAC Name

(2,4,4-trimethylcyclohex-1-en-1-yl)methanol

Traditional Name

(2,4,4-trimethylcyclohex-1-en-1-yl)methanol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C10H18O/c1-8-6-10(2,3)5-4-9(8)7-11/h11H,4-7H2,1-3H3

InChI Key

BIZXZBCIHICFGV-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Peucedanum paniculatum L.	JEOL database	Vellutini, M., et al, Phytochemistry 66, 1956 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	2.48	ALOGPS
logP	2.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	17.15	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.08 m³·mol⁻¹	ChemAxon
Polarizability	18.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

9074172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vellutini, M., et al. (2005). Vellutini, M., et al, Phytochemistry 66, 1956 (2005) . Phytochem..

Showing NP-Card for beta-cyclolavandulol (NP0031386)

MOL for NP0031386 (beta-cyclolavandulol)

3D MOL for NP0031386 (beta-cyclolavandulol)

3D SDF for NP0031386 (beta-cyclolavandulol)

3D-SDF for NP0031386 (beta-cyclolavandulol)

PDB for NP0031386 (beta-cyclolavandulol)

3D PDB for NP0031386 (beta-cyclolavandulol)

SMILES for NP0031386 (beta-cyclolavandulol)

INCHI for NP0031386 (beta-cyclolavandulol)

Structure for NP0031386 (beta-cyclolavandulol)

3D Structure for NP0031386 (beta-cyclolavandulol)