NP-MRD: Showing NP-Card for 12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate (NP0144613)

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Record Information

Version

2.0

Created at

2022-09-01 23:37:39 UTC

Updated at

2022-09-01 23:37:39 UTC

NP-MRD ID

NP0144613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate

Description

12-[2-(Furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadecan-7-yl acetate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 12-[2-(Furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadecan-7-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513252D          

 29 33  0  0  0  0            999 V2000
    3.5606    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -1.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -1.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -3.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    4.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.7004    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 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  1  0  0  0  0
  4 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
M  END

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
    6.5567    1.6328    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.9071    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    3.0876   -0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    0.9135    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    1.2437   -0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    0.5818   -1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.3126   -1.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7386   -0.7997   -2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -1.3636   -1.9303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5723   -2.8574   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -0.6749   -0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4656   -1.5025   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -1.0090    0.7151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7793   -0.7923    1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.1692    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    0.2440   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    1.5816   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    2.2869    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    1.4896    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    0.5963   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    0.6364   -2.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    1.7729   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.8094   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    0.5296   -0.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3450   -0.3198    0.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2048   -1.4916    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.8575    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.1735    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    0.9095    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6440    0.6332    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955    2.3688    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7731   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    2.3243   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.1159   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -1.6064   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.0084   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -1.1390   -2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -3.3106   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -3.3317   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -3.2298   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.5754   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -1.5285   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -1.8399    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    0.0269    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.6120   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    1.9856   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    1.7805    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    2.6415   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.0730   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    0.2945    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -2.1609    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.0869    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.1320    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -1.7104    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -0.9271    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.3112    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.8483    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  6
 23 22  1  0
 22 20  1  0
 20 21  2  0
 20 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 19  2  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 11  9  1  0
 16 15  1  0
 24  7  1  0
 24 29  1  0
 11 25  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
  9 37  1  6
  8 35  1  0
  8 36  1  0
  7 34  1  1
  5 33  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 57  1  1
 28 55  1  0
 28 56  1  0
 27 53  1  0
 27 54  1  0
 26 51  1  0
 26 52  1  0
 25 50  1  1
 23 48  1  0
 23 49  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  1
 14 44  1  0
 19 47  1  0
 17 46  1  0
 16 45  1  0
M  END


  Mrv0541 04121513252D          

 29 33  0  0  0  0            999 V2000
    3.5606    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -1.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -1.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -3.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    4.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.7004    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 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  1  0  0  0  0
  4 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC(OC(C)=O)C3CCCC4C23COC(=O)C14CC(O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-12-8-18-22-11-27-20(25)21(12,9-16(24)14-6-7-26-10-14)17(22)5-3-4-15(22)19(29-18)28-13(2)23/h6-7,10,12,15-19,24H,3-5,8-9,11H2,1-2H3

> <INCHI_KEY>
CPBFRRWHJIEUDX-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30007237954089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.170499816333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.984737595384988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873503670322109

> <JCHEM_POLAR_SURFACE_AREA>
95.2

> <JCHEM_REFRACTIVITY>
100.11829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       6.647   3.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.341   2.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.317   0.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.674  -1.103   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.152  -2.457   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.622  -2.280   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.580  -3.413   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.040  -4.883   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.002  -6.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.543  -5.219   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.318  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.008   0.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.008   1.554   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.350   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.675   1.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.659  -0.014   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.156  -0.630   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.326  -0.042   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.343   1.498   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.684   2.254   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.017   2.282   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.516   2.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.063   4.098   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.562   4.442   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.112   5.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.815   6.737   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.161   7.486   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.289   6.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.640   5.041   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15    4   11   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    2   15   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Value	Source
12-[2-(Furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0,.0,]pentadecan-7-yl acetic acid	Generator
12-[2-(Furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate

Traditional Name

12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CC2OC(OC(C)=O)C3CCCC4C23COC(=O)C14CC(O)C1=COC=C1

InChI Identifier

InChI=1S/C22H28O7/c1-12-8-18-22-11-27-20(25)21(12,9-16(24)14-6-7-26-10-14)17(22)5-3-4-15(22)19(29-18)28-13(2)23/h6-7,10,12,15-19,24H,3-5,8-9,11H2,1-2H3

InChI Key

CPBFRRWHJIEUDX-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Heteroaromatic compound
Furan
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.32	ALOGPS
logP	2.17	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.12 m³·mol⁻¹	ChemAxon
Polarizability	42.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate (NP0144613)

MOL for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

3D MOL for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

3D SDF for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

3D-SDF for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

PDB for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

3D PDB for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

SMILES for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

INCHI for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

Structure for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)

3D Structure for NP0144613 (12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]pentadecan-7-yl acetate)