NP-MRD: Showing NP-Card for 1,1,2-tribromooct-1-en-3-yl acetate (NP0300124)

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Record Information

Version

2.0

Created at

2022-09-10 12:20:55 UTC

Updated at

2022-09-10 12:20:55 UTC

NP-MRD ID

NP0300124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1,2-tribromooct-1-en-3-yl acetate

Description

1,1,2-Tribromo-1-octen-3-ol acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 1,1,2-tribromooct-1-en-3-yl acetate is found in Osmundaria fimbriata. Based on a literature review very few articles have been published on 1,1,2-Tribromo-1-octen-3-ol acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.7302    0.1470    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -0.4531    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    0.3726    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.2717    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    0.5261    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.1196   -0.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6322    0.5561    0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    1.2012   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    1.8705    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.1784   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -1.5673    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -2.0994    2.1103 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -2.5014   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.9646   -2.4719 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -4.3325   -0.1432 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    0.9742   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -0.5909    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    0.5837    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -1.4667    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -0.4323   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.4188    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.3850    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.1962   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -1.3382    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.5203    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.5497    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.0308   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    1.1474    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    2.8024    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551    2.1314   -0.8592 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  6
  9 28  1  0
  9 29  1  0
  9 30  1  0
M  END


  Mrv1652309102214202D          

 15 14  0  0  0  0            999 V2000
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.0809    0.0000 Br  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(OC(C)=O)C(Br)=C(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C10H15Br3O2/c1-3-4-5-6-8(15-7(2)14)9(11)10(12)13/h8H,3-6H2,1-2H3

> <INCHI_KEY>
VTLWFFBCGRBGDR-UHFFFAOYSA-N

> <FORMULA>
C10H15Br3O2

> <MOLECULAR_WEIGHT>
406.94

> <EXACT_MASS>
403.862219

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
29.495809997577574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2-tribromooct-1-en-3-yl acetate

> <JCHEM_LOGP>
4.382506586666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.015833879593291

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
82.45290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2-tribromooct-1-en-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      13.598   1.691   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0      10.931   1.691   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       9.597   2.461   0.000  0.00  0.00          Br+0
HETATM   15 Br   UNK     0      10.931   0.151   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
1,1,2-Tribromo-1-octen-3-ol acetic acid	Generator

Chemical Formula

C₁₀H₁₅Br₃O₂

Average Mass

406.9400 Da

Monoisotopic Mass

403.86222 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC(OC(C)=O)C(Br)=C(Br)Br

InChI Identifier

InChI=1S/C10H15Br3O2/c1-3-4-5-6-8(15-7(2)14)9(11)10(12)13/h8H,3-6H2,1-2H3

InChI Key

VTLWFFBCGRBGDR-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
Osmundaria fimbriata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Bromoalkene
Haloalkene
Vinyl halide
Vinyl bromide
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

8772874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10597501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,1,2-tribromooct-1-en-3-yl acetate (NP0300124)

MOL for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

3D MOL for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

3D SDF for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

3D-SDF for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

PDB for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

3D PDB for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

SMILES for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

INCHI for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

Structure for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)

3D Structure for NP0300124 (1,1,2-tribromooct-1-en-3-yl acetate)