NP-MRD: Showing NP-Card for Roseobacticide E (NP0010333)

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Record Information

Version

2.0

Created at

2021-01-05 19:53:10 UTC

Updated at

2021-07-15 17:05:48 UTC

NP-MRD ID

NP0010333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roseobacticide E

Provided By

NPAtlas

Description

7-(Methyldisulfanyl)-3-phenyl-2H-cyclohepta[b]furan-2-one belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Roseobacticide E is found in Phaeobacter gallaeciensis. Based on a literature review very few articles have been published on 7-(methyldisulfanyl)-3-phenyl-2H-cyclohepta[b]furan-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 32 34  0  0  0  0            999 V2000
    6.2974    0.5010    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -1.1108    0.6611 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -1.3587   -1.1211 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.6772   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1039    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.2830    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.3253    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.2477   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.4426   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0429   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    1.1306   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.5801   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.8093    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -0.3370    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.8006    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.0562   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -1.3655   -3.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -1.2240   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.7734   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.7984   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3387    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4363   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.6826    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.0771    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.5862    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    0.8679    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    1.6920   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    2.4872   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.1150    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.9447    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.7037    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.9253   -2.8917 H   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
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  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  4  1  0  0  0  0
 19  8  1  0  0  0  0
 15 10  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.2974    0.5010    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -1.1108    0.6611 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -1.3587   -1.1211 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.6772   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1039    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.2830    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.3253    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.2477   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.4426   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0429   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    1.1306   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.5801   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.8093    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -0.3370    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.8006    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.0562   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -1.3655   -3.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -1.2240   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.7734   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.7984   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3387    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4363   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.6826    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.0771    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.5862    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    0.8679    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    1.6920   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    2.4872   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.1150    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.9447    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.7037    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.9253   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 19  8  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 20 32  1  0
M  END


  Mrv1652306242107373D          

 32 34  0  0  0  0            999 V2000
    6.2974    0.5010    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -1.1108    0.6611 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -1.3587   -1.1211 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.6772   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1039    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.2830    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.3253    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.2477   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.4426   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0429   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    1.1306   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.5801   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.8093    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -0.3370    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.8006    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.0562   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -1.3655   -3.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -1.2240   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.7734   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.7984   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3387    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4363   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.6826    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.0771    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.5862    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    0.8679    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    1.6920   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    2.4872   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.1150    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.9447    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.7037    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.9253   -2.8917 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  4  1  0  0  0  0
 19  8  1  0  0  0  0
 15 10  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C2C([H])=C([H])C([H])=C(SSC([H])([H])[H])C([H])=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O2S2/c1-19-20-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11/h2-10H,1H3

> <INCHI_KEY>
FAJBPAJIEYOYNL-UHFFFAOYSA-N

> <FORMULA>
C16H12O2S2

> <MOLECULAR_WEIGHT>
300.39

> <EXACT_MASS>
300.027871974

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25750234427342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(methyldisulfanyl)-3-phenyl-2H-cyclohepta[b]furan-2-one

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.6570209373333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.127324642156118

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
90.7455

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.2974    0.5010    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -1.1108    0.6611 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -1.3587   -1.1211 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.6772   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1039    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.2830    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.3253    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.2477   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.4426   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0429   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    1.1306   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.5801   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.8093    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -0.3370    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.8006    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.0562   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -1.3655   -3.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -1.2240   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.7734   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.7984   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3387    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4363   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.6826    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.0771    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.5862    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    0.8679    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    1.6920   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    2.4872   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.1150    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.9447    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.7037    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.9253   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 19  8  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.297   0.501   0.526  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.488  -1.111   0.661  0.00  0.00           S+0
HETATM    3  S   UNK     0       4.355  -1.359  -1.121  0.00  0.00           S+0
HETATM    4  C   UNK     0       2.745  -0.677  -0.828  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.500  -0.104   0.412  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.341   0.283   1.038  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.084   0.325   0.448  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.327  -0.248  -0.754  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.634  -0.443  -1.143  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.788  -0.043  -0.379  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.447   1.131  -0.744  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.544   1.580  -0.053  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.959   0.809   1.021  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.317  -0.337   1.380  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.204  -0.801   0.684  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.575  -1.056  -2.394  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.616  -1.365  -3.017  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.324  -1.224  -2.748  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.492  -0.773  -1.835  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.889  -0.798  -1.899  0.00  0.00           C+0
HETATM   21  H   UNK     0       5.586   1.339   0.365  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.018   0.436  -0.305  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.894   0.683   1.461  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.392   0.077   1.004  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.357   0.586   2.072  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.670   0.868   0.992  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.085   1.692  -1.586  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.049   2.487  -0.337  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.817   1.115   1.606  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.643  -0.945   2.228  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.730  -1.704   1.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.290  -0.925  -2.892  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   10   31                                                  
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20    8                                                  
CONECT   20   19    4   32                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   20                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

RDKit          3D

32 34  0  0  0  0  0  0  0  0999 V2000
    6.2974    0.5010    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -1.1108    0.6611 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -1.3587   -1.1211 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.6772   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1039    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.2830    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.3253    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.2477   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.4426   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0429   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    1.1306   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.5801   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.8093    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -0.3370    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.8006    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.0562   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -1.3655   -3.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -1.2240   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.7734   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.7984   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3387    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    0.4363   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.6826    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.0771    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.5862    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    0.8679    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    1.6920   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    2.4872   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.1150    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.9447    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.7037    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.9253   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 19  8  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 20 32  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7-(Methyldisulphanyl)-3-phenyl-2H-cyclohepta[b]furan-2-one	Generator

Chemical Formula

C₁₆H₁₂O₂S₂

Average Mass

300.3900 Da

Monoisotopic Mass

300.02787 Da

IUPAC Name

7-(methyldisulfanyl)-3-phenyl-2H-cyclohepta[b]furan-2-one

Traditional Name

7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one

CAS Registry Number

Not Available

SMILES

CSSC1=CC=CC2=C(C(=O)OC2=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H12O2S2/c1-19-20-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11/h2-10H,1H3

InChI Key

FAJBPAJIEYOYNL-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Phaeobacter gallaeciensis	NPAtlas	21928816

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Cycloheptafurans

Sub Class

Not Available

Direct Parent

Cycloheptafurans

Alternative Parents

Substituents

Cycloheptafuran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Organic disulfide
Lactone
Oxacycle
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur 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	4.27	ALOGPS
logP	3.66	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.75 m³·mol⁻¹	ChemAxon
Polarizability	32.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000717

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87112909

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Roseobacticide E (NP0010333)

MOL for NP0010333 (Roseobacticide E)

3D MOL for NP0010333 (Roseobacticide E)

3D SDF for NP0010333 (Roseobacticide E)

3D-SDF for NP0010333 (Roseobacticide E)

PDB for NP0010333 (Roseobacticide E)

3D PDB for NP0010333 (Roseobacticide E)

SMILES for NP0010333 (Roseobacticide E)

INCHI for NP0010333 (Roseobacticide E)

Structure for NP0010333 (Roseobacticide E)

3D Structure for NP0010333 (Roseobacticide E)