NP-MRD: Showing NP-Card for 2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile (NP0229575)

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Record Information

Version

2.0

Created at

2022-09-06 09:42:08 UTC

Updated at

2022-09-06 09:42:08 UTC

NP-MRD ID

NP0229575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile

Description

2-{4-Chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3H,3aH-cyclopenta[a]inden-5-yl}acetonitrile belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). 2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile is found in Salinispora pacifica. 2-{4-Chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3H,3aH-cyclopenta[a]inden-5-yl}acetonitrile is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500032D          

 29 32  0  0  0  0            999 V2000
    4.7725    2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614    3.5646    0.0000 O   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  6 22  1  0  0  0  0
 13 22  1  0  0  0  0
  4 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
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.3024   -0.4180   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -0.0661   -0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1457    0.4374   -1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    0.6395   -0.9706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3870   -0.3855   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -0.9936   -0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6126   -2.3789    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -2.5259    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.3759    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.1553    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -0.0055    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.9269    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    2.1853    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    2.1570    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306    2.1497    2.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    0.6832   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.9407   -1.2601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -0.4595    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.8791   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.3461   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -1.4751   -2.0099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8886   -2.3106   -2.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    1.8462   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1167    3.0246   -0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    1.6236    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    2.0094    2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    0.9051    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8150    0.1276    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    1.8204    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.4347   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -0.3964   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    0.2822   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -1.0064   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.9090   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.4330    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.9021    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369    0.1506    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    2.2051   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    3.0860    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -3.5515   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -2.4896   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.6972   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -3.1099   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.8901    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    3.6916   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    0.0957    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.9370    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    0.5531    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    2.3927   -0.5321 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  1  0
  6  5  1  6
  6 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 19  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  6
 27  2  1  0
  7  6  1  0
 18  9  1  0
 18  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  4 34  1  6
 21 42  1  6
 22 43  1  0
 20 41  1  0
 19 40  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 23 44  1  1
 24 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
M  END


  Mrv1533004201500032D          

 29 32  0  0  0  0            999 V2000
    4.7725    2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614    3.5646    0.0000 O   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  6 22  1  0  0  0  0
 13 22  1  0  0  0  0
  4 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
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC23C(O)C=CC2=CC2=CC=C(CC#N)C(Cl)=C32)C(O)C(=O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClNO6/c1-10-20(2,27)18(26)17(25)19(28-10)29-21-13(5-6-14(21)24)9-12-4-3-11(7-8-23)16(22)15(12)21/h3-6,9-10,14,17,19,24-25,27H,7H2,1-2H3

> <INCHI_KEY>
FMQYEPDNLFRUQP-UHFFFAOYSA-N

> <FORMULA>
C21H20ClNO6

> <MOLECULAR_WEIGHT>
417.84

> <EXACT_MASS>
417.0979151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91136562442754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3H,3aH-cyclopenta[a]inden-5-yl}acetonitrile

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.5523809356666673

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31993743336264

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.348623686445592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522939633709064

> <JCHEM_POLAR_SURFACE_AREA>
120.01

> <JCHEM_REFRACTIVITY>
105.29129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3H-cyclopenta[a]inden-5-yl}acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       8.909   4.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.396   4.644   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.389   3.479   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.876   3.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.868   2.605   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.373   1.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.601   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.829   3.009   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.864   1.199   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.417  -0.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.878  -0.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.650  -1.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.387  -0.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.887  -0.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.166   0.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.281   1.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.772   3.018   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.272   2.668   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.771   2.318   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.781   2.244   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       2.228   3.717   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       2.833   1.120   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.371   5.225   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.859   5.515   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.379   6.389   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.875   7.844   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.892   6.099   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.235   7.600   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.328   6.654   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11   22                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    6   13                                                  
CONECT   23    4   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    2   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀ClNO₆

Average Mass

417.8400 Da

Monoisotopic Mass

417.09792 Da

IUPAC Name

2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3H,3aH-cyclopenta[a]inden-5-yl}acetonitrile

Traditional Name

2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3H-cyclopenta[a]inden-5-yl}acetonitrile

CAS Registry Number

Not Available

SMILES

CC1OC(OC23C(O)C=CC2=CC2=CC=C(CC#N)C(Cl)=C32)C(O)C(=O)C1(C)O

InChI Identifier

InChI=1S/C21H20ClNO6/c1-10-20(2,27)18(26)17(25)19(28-10)29-21-13(5-6-14(21)24)9-12-4-3-11(7-8-23)16(22)15(12)21/h3-6,9-10,14,17,19,24-25,27H,7H2,1-2H3

InChI Key

FMQYEPDNLFRUQP-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

Species Name	Source	Reference
Salinispora pacifica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indenes and isoindenes

Sub Class

Not Available

Direct Parent

Indenes and isoindenes

Alternative Parents

Substituents

Indene
Acyloin
Aryl chloride
Aryl halide
Oxane
Monosaccharide
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carbonitrile
Nitrile
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Cyanide
Organopnictogen compound
Aldehyde
Alcohol
Organic oxygen 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	1.71	ALOGPS
logP	1.55	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.29 m³·mol⁻¹	ChemAxon
Polarizability	39.91 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

73067667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile (NP0229575)

MOL for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

3D MOL for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

3D SDF for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

3D-SDF for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

PDB for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

3D PDB for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

SMILES for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

INCHI for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

Structure for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)

3D Structure for NP0229575 (2-{4-chloro-3a-[(3,5-dihydroxy-5,6-dimethyl-4-oxooxan-2-yl)oxy]-3-hydroxy-3h-cyclopenta[a]inden-5-yl}acetonitrile)