NP-MRD: Showing NP-Card for (3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine (NP0237212)

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Record Information

Version

2.0

Created at

2022-09-06 20:17:26 UTC

Updated at

2022-09-06 20:17:26 UTC

NP-MRD ID

NP0237212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    5.0745   -0.7693   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -1.3233   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -2.0045    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -1.8387   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.9019   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    0.2414   -0.8337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7160   -0.0789   -0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -0.4865    0.8095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8608   -1.7821    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.4270   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.4685    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    1.5960    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    2.1185   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    2.5115   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.4866    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.3054   -0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6718    1.7563   -1.0734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   -0.2889   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -2.6971    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -2.4263    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -1.4190   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.4960   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    0.7498   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -0.7498    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -2.2472    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -2.4680   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -2.2667   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -1.3061   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -0.5037    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.1154    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    2.1927    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    2.2090   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.8748   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    2.4882    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    3.4362    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    0.9307    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
  6 16  1  0
 16 17  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11  8  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
  9 25  1  0
  9 26  1  0
  8 24  1  1
  6 23  1  6
  5 21  1  0
  5 22  1  0
  4 20  1  0
  3 19  1  0
  1 18  1  0
 16 36  1  1
 15 34  1  0
 15 35  1  0
 14 33  1  0
 13 32  1  0
 12 31  1  0
 11 30  1  0
M  END


  Mrv1652309062222172D          

 17 17  0  0  1  0            999 V2000
   -1.0101    4.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1722    1.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0237212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(CC=CC#C)[C@@H](Cl)CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClO/c1-3-5-7-12-15-14(16)11-9-6-8-10-13(4-2)17-15/h1,5-10,13-15H,4,11-12H2,2H3/t13?,14-,15?/m0/s1

> <INCHI_KEY>
SMJVVUACAPVPDN-SLTAFYQDSA-N

> <FORMULA>
C15H19ClO

> <MOLECULAR_WEIGHT>
250.77

> <EXACT_MASS>
250.1124429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.570042974889237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine

> <JCHEM_LOGP>
4.063198371333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206263471523579

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
76.71600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.885   8.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.552   7.641   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.782   6.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.782   5.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.116   4.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.116   3.021   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.563   2.495   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.333   1.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.849   1.428   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.376   2.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.065  -0.356   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.886  -1.346   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.346  -1.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.166  -0.356   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.102   1.161   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.668   2.495   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.321   3.674   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    6   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉ClO

Average Mass

250.7700 Da

Monoisotopic Mass

250.11244 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1OC(CC=CC#C)[C@@H](Cl)CC=CC=C1

InChI Identifier

InChI=1S/C15H19ClO/c1-3-5-7-12-15-14(16)11-9-6-8-10-13(4-2)17-15/h1,5-10,13-15H,4,11-12H2,2H3/t13?,14-,15?/m0/s1

InChI Key

SMJVVUACAPVPDN-SLTAFYQDSA-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

Classification

Not classified

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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine (NP0237212)

MOL for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

3D MOL for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

3D SDF for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

3D-SDF for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

PDB for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

3D PDB for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

SMILES for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

INCHI for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

Structure for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)

3D Structure for NP0237212 ((3s)-3-chloro-9-ethyl-2-(pent-2-en-4-yn-1-yl)-2,3,4,9-tetrahydrooxonine)