NP-MRD: Showing NP-Card for 6'7'-epoxy-CBC-TBS (NP0332921)

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Record Information

Version

2.0

Created at

2024-05-02 03:45:23 UTC

Updated at

2024-09-03 04:20:40 UTC

NP-MRD ID

NP0332921

Natural Product DOI

https://doi.org/10.57994/2202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'7'-epoxy-CBC-TBS

Description

6'7'-Epoxy-CBC-TBS belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 6'7'-epoxy-CBC-TBS was first documented in 2024 (PMID: 38477310). Based on a literature review very few articles have been published on 6'7'-epoxy-CBC-TBS.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142306222D          

 31 33  0  0  0  0            999 V2000
   -3.6704    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 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
  3 14  1  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END


  Mrv2104 01142306222D          

 31 33  0  0  0  0            999 V2000
   -3.6704    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 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
  3 14  1  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC2=C(C=CC(C)(CCC3OC3(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1/C27H44O3Si/c1-10-11-12-13-20-18-22-21(23(19-20)30-31(8,9)25(2,3)4)14-16-27(7,28-22)17-15-24-26(5,6)29-24/h14,16,18-19,24H,10-13,15,17H2,1-9H3

> <INCHI_KEY>
FHYPVPRDAKERBJ-UHFFFAOYNA-N

> <FORMULA>
C27H44O3Si

> <MOLECULAR_WEIGHT>
444.731

> <EXACT_MASS>
444.305971812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.891543124335044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl({2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentyl-2H-chromen-5-yl}oxy)dimethylsilane

> <JCHEM_LOGP>
7.161599999999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.039466902096997

> <JCHEM_POLAR_SURFACE_AREA>
30.99

> <JCHEM_REFRACTIVITY>
128.28870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl({2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentylchromen-5-yl}oxy)dimethylsilane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  C   UNK     0      -6.851   4.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.861   6.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.378   6.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.368   5.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.635   3.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.188   3.112   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.815   4.628   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.405   2.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   25 Si   UNK     0      -2.667  -0.000   0.000  0.00  0.00          Si+0
HETATM   26  C   UNK     0      -3.437   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.771   0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.231  -2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   11                                             
CONECT    3    2   14                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7    6                                                       
CONECT   10    7                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   13   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₃Si

Average Mass

444.7310 Da

Monoisotopic Mass

444.30597 Da

IUPAC Name

tert-butyl({2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentyl-2H-chromen-5-yl}oxy)dimethylsilane

Traditional Name

tert-butyl({2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentylchromen-5-yl}oxy)dimethylsilane

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC2=C(C=CC(C)(CCC3OC3(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=C1

InChI Identifier

InChI=1/C27H44O3Si/c1-10-11-12-13-20-18-22-21(23(19-20)30-31(8,9)25(2,3)4)14-16-27(7,28-22)17-15-24-26(5,6)29-24/h14,16,18-19,24H,10-13,15,17H2,1-9H3

InChI Key

FHYPVPRDAKERBJ-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	jdm12@illinois.edu	University of Illinois at Urbana Champaign	Jonathan Maturano	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	jdm12@illinois.edu	University of Illinois at Urbana Champaign	Jonathan Maturano	2024-05-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
Benzenoid
Pyran
Trialkylheterosilane
Organoheterosilane
Oxacycle
Organic metalloid salt
Silyl enol ether
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organosilicon 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	7.16	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.29 m³·mol⁻¹	ChemAxon
Polarizability	52.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6'7'-epoxy-CBC-TBS (NP0332921)

MOL for NP0332921 (6'7'-epoxy-CBC-TBS)

3D MOL for NP0332921 (6'7'-epoxy-CBC-TBS)

3D SDF for NP0332921 (6'7'-epoxy-CBC-TBS)

3D-SDF for NP0332921 (6'7'-epoxy-CBC-TBS)

PDB for NP0332921 (6'7'-epoxy-CBC-TBS)

3D PDB for NP0332921 (6'7'-epoxy-CBC-TBS)

SMILES for NP0332921 (6'7'-epoxy-CBC-TBS)

INCHI for NP0332921 (6'7'-epoxy-CBC-TBS)

Structure for NP0332921 (6'7'-epoxy-CBC-TBS)

3D Structure for NP0332921 (6'7'-epoxy-CBC-TBS)