NP-MRD: Showing NP-Card for 13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate (NP0259189)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 00:58:32 UTC

Updated at

2022-09-08 00:58:32 UTC

NP-MRD ID

NP0259189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate

Description

13-(Furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0¹,³]Pentadecan-8-yl 2-methylpropanoate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 13-(Furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0¹,³]Pentadecan-8-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504172D          

 31 34  0  0  0  0            999 V2000
    2.8333   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    2.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    2.0332    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  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
  9 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
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
   -5.6874   -1.9806   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.9764   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -3.3923   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -1.0831   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.4573   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -0.9539    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.1114    0.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5455   -0.8593    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -0.8745   -0.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3459   -0.6646   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.2411    0.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0312   -0.8837   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -1.1881    0.5921 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3722   -1.4487   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796   -1.4317    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -1.7461   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -1.9432   -1.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -1.7735   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.0597    1.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.1019    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    2.1671    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    1.1289    0.4731 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3047    1.6962   -0.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    2.3266    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2529    2.7608    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.6676    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    2.3583    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    2.9112   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    3.0664    2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    0.9206    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.4994    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643   -2.8744   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -2.0565   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854   -1.0943   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -1.5979    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -4.0712   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -3.4093   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839   -3.6846    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    0.3451   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.4423    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.8857    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -1.9950   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    0.2178   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -1.5334   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.6925   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.7024    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -0.1634   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -1.8467   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -2.0569    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -1.2077    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -1.8072   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -1.8827   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    3.2598    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.2412   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    3.8465   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.9163    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    3.6385    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    2.2788   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    3.9296   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    3.0331    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    2.5760    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    4.0943    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    3.0909    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 13 14  1  0
 14 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 30  7  1  0
 15 14  1  0
 22 11  1  0
 24 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  7 39  1  6
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  1
 12 47  1  0
 12 48  1  0
 13 49  1  1
 24 53  1  1
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 18 52  1  0
 16 51  1  0
 15 50  1  0
M  END


  Mrv1533004161504172D          

 31 34  0  0  0  0            999 V2000
    2.8333   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    2.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    2.0332    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  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
  9 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
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1CC(C)C2CC(OC(=O)C22OC2CCC(C)(C)C1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-13(2)21(26)29-18-10-14(3)16-11-17(15-7-9-28-12-15)30-22(27)24(16)19(31-24)6-8-23(4,5)20(18)25/h7,9,12-14,16-19H,6,8,10-11H2,1-5H3

> <INCHI_KEY>
DKDZAXYDXAEVQH-UHFFFAOYSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.101680729005245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0¹,³]pentadecan-8-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.834101818999997

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.651318132843336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8721990246136184

> <JCHEM_POLAR_SURFACE_AREA>
95.33999999999999

> <JCHEM_REFRACTIVITY>
110.07119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0¹,³]pentadecan-8-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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       5.289  -3.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.042  -2.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.602  -1.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.235  -1.422   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.675  -1.968   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.973   0.193   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.165   1.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.614   1.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.041  -0.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.555  -1.650   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.568   0.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.121   0.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.695   2.081   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.663   2.622   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.139   2.404   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.097   3.870   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.617   1.407   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.334   2.618   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.219   3.074   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.744   3.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.289   4.484   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.813   4.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.445   6.344   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.343   6.368   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.738   3.274   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.029   4.436   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.203   2.392   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.341   1.355   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.680   2.117   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.368   3.625   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.838   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18   19                                             
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22    7   26                                                  
CONECT   26   25                                                            
CONECT   27   13   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
13-(Furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0,]pentadecan-8-yl 2-methylpropanoic acid	Generator
13-(Furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0¹,³]pentadecan-8-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₂₄H₃₂O₇

Average Mass

432.5130 Da

Monoisotopic Mass

432.21480 Da

IUPAC Name

13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0¹,³]pentadecan-8-yl 2-methylpropanoate

Traditional Name

13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0¹,³]pentadecan-8-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1CC(C)C2CC(OC(=O)C22OC2CCC(C)(C)C1=O)C1=COC=C1

InChI Identifier

InChI=1S/C24H32O7/c1-13(2)21(26)29-18-10-14(3)16-11-17(15-7-9-28-12-15)30-22(27)24(16)19(31-24)6-8-23(4,5)20(18)25/h7,9,12-14,16-19H,6,8,10-11H2,1-5H3

InChI Key

DKDZAXYDXAEVQH-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
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Oxane
Furan
Heteroaromatic compound
Carboxylic acid ester
Ketone
Cyclic ketone
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.33	ALOGPS
logP	4.83	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	17.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.07 m³·mol⁻¹	ChemAxon
Polarizability	46.1 Å³	ChemAxon
Number of Rings	4	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 13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate (NP0259189)

MOL for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

3D MOL for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

3D SDF for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

3D-SDF for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

PDB for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

3D PDB for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

SMILES for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

INCHI for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

Structure for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)

3D Structure for NP0259189 (13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.0?,?]pentadecan-8-yl 2-methylpropanoate)