NP-MRD: Showing NP-Card for 3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane (NP0253779)

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Record Information

Version

2.0

Created at

2022-09-07 17:45:08 UTC

Updated at

2022-09-07 17:45:09 UTC

NP-MRD ID

NP0253779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane

Description

3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane is found in Aplysia kurodai.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.8459   -0.9405    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -0.6138   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.6087   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.8933    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.0723    0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1434    0.2531    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.3973   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.3738   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -0.9421   -1.8405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    1.4353   -0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1997    2.2050   -0.8602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    1.4177   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.7475   -0.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2278    1.8852    0.9364 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.1575    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.8979    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.0370    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -1.6119   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -2.5728   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -1.2580   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.8669    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -0.7399    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.7828    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.7787    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.0146   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    2.1461    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.8440   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    2.4611   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    0.7209   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  7  8  2  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  1
 12 27  1  0
 12 28  1  0
 13 29  1  6
M  END


  Mrv1652309072219452D          

 14 14  0  0  0  0            999 V2000
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.1825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC(C)(\C=C\Cl)C(Cl)CC1Br

> <INCHI_IDENTIFIER>
InChI=1S/C10H15BrCl2O/c1-9(2)7(11)6-8(13)10(3,14-9)4-5-12/h4-5,7-8H,6H2,1-3H3/b5-4+

> <INCHI_KEY>
UZDVEPSWHCPIPM-SNAWJCMRSA-N

> <FORMULA>
C10H15BrCl2O

> <MOLECULAR_WEIGHT>
302.03

> <EXACT_MASS>
299.968334

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.999233367737165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-5-chloro-6-[(E)-2-chloroethenyl]-2,2,6-trimethyloxane

> <JCHEM_LOGP>
3.732936103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.249960545328546

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
64.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-5-chloro-6-[(E)-2-chloroethenyl]-2,2,6-trimethyloxane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.184   0.267   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.194  -1.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.204  -2.627   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       2.731  -4.074   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4   13                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅BrCl₂O

Average Mass

302.0300 Da

Monoisotopic Mass

299.96833 Da

IUPAC Name

3-bromo-5-chloro-6-[(E)-2-chloroethenyl]-2,2,6-trimethyloxane

Traditional Name

3-bromo-5-chloro-6-[(E)-2-chloroethenyl]-2,2,6-trimethyloxane

CAS Registry Number

Not Available

SMILES

CC1(C)OC(C)(\C=C\Cl)C(Cl)CC1Br

InChI Identifier

InChI=1S/C10H15BrCl2O/c1-9(2)7(11)6-8(13)10(3,14-9)4-5-12/h4-5,7-8H,6H2,1-3H3/b5-4+

InChI Key

UZDVEPSWHCPIPM-SNAWJCMRSA-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
Aplysia kurodai	LOTUS Database	35616633

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
logP	3.73	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	64.25 m³·mol⁻¹	ChemAxon
Polarizability	26 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane (NP0253779)

MOL for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

3D MOL for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

3D SDF for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

3D-SDF for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

PDB for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

3D PDB for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

SMILES for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

INCHI for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

Structure for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)

3D Structure for NP0253779 (3-bromo-5-chloro-6-[(1e)-2-chloroethenyl]-2,2,6-trimethyloxane)