NP-MRD: Showing NP-Card for (1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate (NP0267932)

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Record Information

Version

2.0

Created at

2022-09-08 12:52:38 UTC

Updated at

2022-09-08 12:52:39 UTC

NP-MRD ID

NP0267932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate

Description

(1S,3R)-3-[(1S,4R,8S,10S,12R)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]Dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. (1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate is found in Syzygiella autumnalis. Based on a literature review very few articles have been published on (1S,3R)-3-[(1S,4R,8S,10S,12R)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]Dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214522D          

 29 32  0  0  1  0            999 V2000
   -1.3526   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -4.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1224   -2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -2.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3599   -3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -1.6512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9919   -2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7417   -0.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.7387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2722    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.3084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9919   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -0.0262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6464    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -4.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -5.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -4.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -3.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 10 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
M  END

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.3528    2.5635    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    1.1492    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.1954    2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.8472    1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -0.4299    0.8458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9318   -0.6732    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    0.1195    0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8733    1.5928    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    2.2851    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.3450    1.0137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7753   -0.2824    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.6583    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -1.4862   -0.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1437   -0.4595   -1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.3315   -2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    1.3032   -3.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -0.1628   -1.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4506    0.8967   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    1.8287   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.0247    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -0.0475    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4842    0.5567    0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -0.9321   -0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9928   -2.0427   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.9189   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -2.1437   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -2.1014   -2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.9198   -2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -0.1744   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    3.2889    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.6646    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    2.6437    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.1141    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -1.7635    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.5398    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.0570   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.0515    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.8939    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    3.1925   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.2873    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    0.4567    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.0149    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -2.2070    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -2.3189    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -2.4551   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.9155   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    1.4524   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    0.3957   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    2.5086   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581    2.4512   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    0.6052    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.7377    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.7017    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -1.7579    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -3.0197   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -2.0773   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -2.9924   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -2.8921   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    0.8548   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  1
  5 25  1  0
 25 29  2  0
 29 28  1  0
 28 27  1  0
 27 26  2  0
 22 10  1  0
 26 25  1  0
 23 13  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  7 36  1  6
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  6
 17 46  1  6
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  1
 24 54  1  0
 24 55  1  0
 24 56  1  0
 29 59  1  0
 27 58  1  0
 26 57  1  0
M  END


  Mrv1652309082214522D          

 29 32  0  0  1  0            999 V2000
   -1.3526   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -4.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1224   -2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -2.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3599   -3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -1.6512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9919   -2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7417   -0.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.7387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2722    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.3084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9919   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -0.0262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6464    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -4.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -5.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -4.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -3.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 10 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0267932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H](C[C@H](CO)[C@]1(C)C[C@@H]2OC(=O)[C@@H]3CCC[C@H](O1)[C@]23C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-13(24)27-17(14-7-8-26-12-14)9-15(11-23)21(2)10-19-22(3)16(20(25)28-19)5-4-6-18(22)29-21/h7-8,12,15-19,23H,4-6,9-11H2,1-3H3/t15-,16+,17+,18+,19+,21+,22-/m1/s1

> <INCHI_KEY>
MXLYWBPYDLGJSF-PEPMTHNRSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18833447255044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R)-3-[(1S,4R,8S,10S,12R)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0^{4,12}]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate

> <JCHEM_LOGP>
1.7844661809999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.375936110086105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.634365545448337

> <JCHEM_POLAR_SURFACE_AREA>
95.20000000000002

> <JCHEM_REFRACTIVITY>
102.3453

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-3-[(1S,4R,8S,10S,12R)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0^{4,12}]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.525  -7.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.985  -7.083   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.215  -8.417   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.215  -5.750   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.325  -5.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.095  -4.416   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.635  -4.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.405  -5.750   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.945  -5.750   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.405  -3.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.585  -4.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.958  -2.555   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.691  -1.039   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.385  -0.223   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.757   1.271   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.767   2.451   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.293   1.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.241   2.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.766   2.378   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.343   0.950   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.317  -0.576   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.585  -2.092   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.870  -0.049   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.940   1.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.095  -7.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.469  -8.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.613  -9.521   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.947  -8.751   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.627  -7.244   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12   22                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   10                                                       
CONECT   23   21   13   17   24                                             
CONECT   24   23                                                            
CONECT   25    5   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   64    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R)-3-[(1S,4R,8S,10S,12R)-10,12-Dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0,]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetic acid	Generator

Chemical Formula

C₂₂H₃₀O₇

Average Mass

406.4750 Da

Monoisotopic Mass

406.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H](C[C@H](CO)[C@]1(C)C[C@@H]2OC(=O)[C@@H]3CCC[C@H](O1)[C@]23C)C1=COC=C1

InChI Identifier

InChI=1S/C22H30O7/c1-13(24)27-17(14-7-8-26-12-14)9-15(11-23)21(2)10-19-22(3)16(20(25)28-19)5-4-6-18(22)29-21/h7-8,12,15-19,23H,4-6,9-11H2,1-3H3/t15-,16+,17+,18+,19+,21+,22-/m1/s1

InChI Key

MXLYWBPYDLGJSF-PEPMTHNRSA-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
Jamesoniella autumnalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Furan
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary 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

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

162842474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate (NP0267932)

MOL for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

3D MOL for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

3D SDF for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

3D-SDF for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

PDB for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

3D PDB for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

SMILES for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

INCHI for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

Structure for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)

3D Structure for NP0267932 ((1s,3r)-3-[(1s,4r,8s,10s,12r)-10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.0⁴,¹²]dodecan-10-yl]-1-(furan-3-yl)-4-hydroxybutyl acetate)