NP-MRD: Showing NP-Card for {5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid (NP0163112)

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Record Information

Version

2.0

Created at

2022-09-02 21:39:21 UTC

Updated at

2022-09-02 21:39:21 UTC

NP-MRD ID

NP0163112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid

Description

2-{5-Ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]Tridecan-13-yl}acetic acid belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 2-{5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]Tridecan-13-yl}acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223392D          

 31 33  0  0  0  0            999 V2000
    5.3885    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 11 29  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 31  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -5.8963    2.2719    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    1.2214    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    0.2387    1.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3500   -0.1252    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -0.9692    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -0.5810   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1860    0.1534    1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3626    0.8766    0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0464    0.8003    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5476   -0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2733    0.7585    0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    1.7226   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    2.3888   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    1.9472   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1477    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    2.8826   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    3.7293   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -0.8891   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -1.7138    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.0519   -2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -1.3196   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2173   -2.6939   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -3.5321   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -3.2857   -1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -4.7034    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.3442   -0.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1978    0.2325   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.8511    1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849    2.9819    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    2.4037    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    1.1167   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -0.5333    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -0.9824    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    0.6647    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -1.8084    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -1.2063   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    0.4797   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -1.2864   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -1.7652    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.6663    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.6870    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -0.0782    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.8189   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.7915    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.0679    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    1.2148   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    0.0636    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.2040    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.5807    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    3.0482   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    3.1236   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    4.3187   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    4.4193   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.0974    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -2.6096   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -1.9519    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.9272   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.1420   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.1896   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.6191   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  3  1  0
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  7 29  1  0
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  3  2  1  6
  2  1  2  3
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 29 11  1  0
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 18 50  1  0
 18 51  1  0
 18 52  1  0
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 30 67  1  0
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  1 32  1  0
  1 33  1  0
M  END


  Mrv1652309022223392D          

 31 33  0  0  0  0            999 V2000
    5.3885    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 29  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 31  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CC2OC3(C)OC(C)(CCC3C2(C)C(CC(O)=O)C1(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O6/c1-9-15(3)21(28)29-18-14-19-24(7,17(13-20(26)27)22(18,4)5)16-11-12-23(6,10-2)31-25(16,8)30-19/h9-10,16-19H,2,11-14H2,1,3-8H3,(H,26,27)

> <INCHI_KEY>
DSQIXMCOGZFQDZ-UHFFFAOYSA-N

> <FORMULA>
C25H38O6

> <MOLECULAR_WEIGHT>
434.573

> <EXACT_MASS>
434.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.08027491073864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl}acetic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.921221859

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.444953030499588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.081263378089758

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
117.9754

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.058   0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.752   1.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.341  -0.764   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.176  -1.881   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.216   0.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.692  -0.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.246   2.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.753   1.778   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.222   2.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.249   3.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.285   3.699   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.255   4.844   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.251   4.524   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.731   6.308   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.466   2.497   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.362  -0.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   31                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9   10   31                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   11    7   30                                             
CONECT   30   29                                                            
CONECT   31    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-{5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0,]tridecan-13-yl}acetate	Generator

Chemical Formula

C₂₅H₃₈O₆

Average Mass

434.5730 Da

Monoisotopic Mass

434.26684 Da

IUPAC Name

2-{5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl}acetic acid

Traditional Name

{5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0^{2,7}]tridecan-13-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC2OC3(C)OC(C)(CCC3C2(C)C(CC(O)=O)C1(C)C)C=C

InChI Identifier

InChI=1S/C25H38O6/c1-9-15(3)21(28)29-18-14-19-24(7,17(13-20(26)27)22(18,4)5)16-11-12-23(6,10-2)31-25(16,8)30-19/h9-10,16-19H,2,11-14H2,1,3-8H3,(H,26,27)

InChI Key

DSQIXMCOGZFQDZ-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Fatty acid ester
Ketal
Dicarboxylic acid or derivatives
Oxane
Pyran
Fatty acyl
Enoate ester
Tetrahydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Acetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.04	ALOGPS
logP	4.92	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.98 m³·mol⁻¹	ChemAxon
Polarizability	49.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162986812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid (NP0163112)

MOL for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

3D MOL for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

3D SDF for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

3D-SDF for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

PDB for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

3D PDB for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

SMILES for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

INCHI for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

Structure for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)

3D Structure for NP0163112 ({5-ethenyl-1,5,7,12,12-pentamethyl-11-[(2-methylbut-2-enoyl)oxy]-6,8-dioxatricyclo[7.4.0.0²,⁷]tridecan-13-yl}acetic acid)