NP-MRD: Showing NP-Card for 3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran (NP0296946)

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Record Information

Version

2.0

Created at

2022-09-10 06:51:16 UTC

Updated at

2022-09-10 06:51:16 UTC

NP-MRD ID

NP0296946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran

Description

19123-29-6 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran is found in Abies amabilis, Abies sibirica, Syncarpha paniculata, Bazzania japonica, Callitropsis nootkatensis, Casearia corymbosa, Cistus creticus, Cistus incanus, Cistus monspeliensis, Croton insularis, Croton palanostigma, Cupressus sempervirens, Libanothamnus spectabilis, Coespeletia timotensis, Espeletiopsis guacharaca, Excoecaria agallocha, Grindelia tarapacana, Guarea macrophylla, Hamamelis virginiana, Haplopappus glutinosus, Juniperus jaliscana, Juniperus monticola, Manoao colensoi, Othonna sedifolia, Plectranthus barbatus, Sagittaria trifolia, Salvia candidissima, Salvia cyanescens, Salvia macrosiphon, Salvia palaestina, Solidago missouriensis, Solidago rugosa, Traversia baccharoides, Vitex agnus-castus, Xenophyllum dactylophyllum and Xylia xylocarpa. 19123-29-6 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -3.4571   -2.8893   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -2.1867    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   -0.6801    0.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5760   -0.4260    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -0.1672    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    0.1560    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    0.1703    0.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8486    0.8203    0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8194    2.2702    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.1022    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.4450    1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.6564    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.0798   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    0.1563   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -1.5219   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.5735   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6441   -0.1198   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    0.5824   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    0.6405   -0.6417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9264    2.0381   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -0.2160   -0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -3.9640   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -2.3827   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.6839    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -0.3445   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    0.4955    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -1.2508    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    0.6943    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -0.9608    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    1.1331    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -0.5790    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -0.9219    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    2.5197    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    2.6341    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    2.8544   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.5395    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -0.9656    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    1.3820    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -0.3551    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    1.7150    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.2220    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -0.5977   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    1.1787   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -0.0299   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -2.0227   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -2.0888   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -1.7709    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.5988   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -0.0170   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -1.1798   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    1.5989   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    0.0504   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    2.1416   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.7338   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    2.2906    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  1
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  3  2  1  1
  2  1  2  3
 16 13  1  0
  7 19  1  0
  7  8  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 12 40  1  0
 12 41  1  0
 11 38  1  0
 11 39  1  0
 10 36  1  0
 10 37  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 16 48  1  6
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  2 24  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1533004161502522D          

 21 23  0  0  0  0            999 V2000
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  2  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0296946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C1CCC1(C)OC(C)(CCC21)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3

> <INCHI_KEY>
IGGWKHQYMAJOHK-UHFFFAOYSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.491

> <EXACT_MASS>
290.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02948654823216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.498561761333333

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235396953661379

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
89.4728

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.833   1.233   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   19                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    7   12                                                  
CONECT   20   15   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
Manoyl oxide	MeSH
C13-Manoyl oxide	MeSH

Chemical Formula

C₂₀H₃₄O

Average Mass

290.4910 Da

Monoisotopic Mass

290.26097 Da

IUPAC Name

3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran

Traditional Name

3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C1CCC1(C)OC(C)(CCC21)C=C

InChI Identifier

InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3

InChI Key

IGGWKHQYMAJOHK-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
Abies amabilis	LOTUS Database	35616633
Abies sibirica	LOTUS Database	35616633
Achyranthemum paniculatum	LOTUS Database	35616633
Bazzania japonica	LOTUS Database	35616633
Callitropsis nootkatensis	LOTUS Database	35616633
Casearia corymbosa	LOTUS Database	35616633
Cistus creticus	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Cistus monspeliensis	LOTUS Database	35616633
Croton insularis	LOTUS Database	35616633
Croton palanostigma	LOTUS Database	35616633
Cupressus sempervirens	LOTUS Database	35616633
Espeletia spectabilis	LOTUS Database	35616633
Espeletia timotensis	LOTUS Database	35616633
Espeletiopsis guacharaca	LOTUS Database	35616633
Excoecaria agallocha	LOTUS Database	35616633
Grindelia tarapacana	LOTUS Database	35616633
Guarea macrophylla	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Haplopappus glutinosus	LOTUS Database	35616633
Juniperus jaliscana	LOTUS Database	35616633
Juniperus monticola	LOTUS Database	35616633
Lagarostrobos colensoi	LOTUS Database	35616633
Othonna sedifolia	LOTUS Database	35616633
Plectranthus barbatus	LOTUS Database	35616633
Sagittaria trifolia	LOTUS Database	35616633
Salvia candidissima	LOTUS Database	35616633
Salvia cyanescens	LOTUS Database	35616633
Salvia macrosiphon	LOTUS Database	35616633
Salvia palaestina	LOTUS Database	35616633
Solidago missouriensis	LOTUS Database	35616633
Solidago rugosa	LOTUS Database	35616633
Traversia baccharoides	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Xenophyllum dactylophyllum	LOTUS Database	35616633
Xylia xylocarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Polycyclic triterpenoid
Triterpenoid
Naphthopyran
Naphthalene
Pyran
Oxane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a diterpenoid (CPD-12751 )

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	5.39	ALOGPS
logP	5.5	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.47 m³·mol⁻¹	ChemAxon
Polarizability	36.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

518574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran (NP0296946)

MOL for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

3D MOL for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

3D SDF for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

3D-SDF for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

PDB for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

3D PDB for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

SMILES for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

INCHI for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

Structure for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)

3D Structure for NP0296946 (3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran)