NP-MRD: Showing NP-Card for 1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol (NP0332926)

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Record Information

Version

1.0

Created at

2024-05-02 03:56:41 UTC

Updated at

2024-05-04 00:29:58 UTC

NP-MRD ID

NP0332926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142306332D          

 28 28  0  0  0  0            999 V2000
    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
    2.8579   -1.6500    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  2  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  2  0  0  0  0
  7 28  1  0  0  0  0
M  END


  Mrv2104 01142306332D          

 28 28  0  0  0  0            999 V2000
    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
    2.8579   -1.6500    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  2  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  2  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1/C23H44O3Si2/c1-12-13-14-21(24)18-15-19(25-27(8,9)22(2,3)4)17-20(16-18)26-28(10,11)23(5,6)7/h15-17,21,24H,12-14H2,1-11H3

> <INCHI_KEY>
VBHIRJQODLRWRK-UHFFFAOYNA-N

> <FORMULA>
C23H44O3Si2

> <MOLECULAR_WEIGHT>
424.772

> <EXACT_MASS>
424.282898347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.6056680603329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,5-bis[(tert-butyldimethylsilyl)oxy]phenyl}pentan-1-ol

> <JCHEM_LOGP>
6.752200000000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.39287253446777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0643575534237977

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
114.67670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,5-bis[(tert-butyldimethylsilyl)oxy]phenyl}pentan-1-ol

> <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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   11 Si   UNK     0      10.669  -3.080   0.000  0.00  0.00          Si+0
HETATM   12  C   UNK     0      12.209  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.129  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.209  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.129  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   21 Si   UNK     0       6.668 -10.010   0.000  0.00  0.00          Si+0
HETATM   22  C   UNK     0       5.898  -8.676   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.438 -11.344   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.565  -9.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.105 -12.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   19    7                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₄O₃Si₂

Average Mass

424.7720 Da

Monoisotopic Mass

424.28290 Da

IUPAC Name

1-{3,5-bis[(tert-butyldimethylsilyl)oxy]phenyl}pentan-1-ol

Traditional Name

1-{3,5-bis[(tert-butyldimethylsilyl)oxy]phenyl}pentan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1

InChI Identifier

InChI=1/C23H44O3Si2/c1-12-13-14-21(24)18-15-19(25-27(8,9)22(2,3)4)17-20(16-18)26-28(10,11)23(5,6)7/h15-17,21,24H,12-14H2,1-11H3

InChI Key

VBHIRJQODLRWRK-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.353252275, CDCl₃, simulated)	jdm12@illinois.edu	University of Illinois at Urbana Champaign	Jonathan Maturano	2024-05-02	View Spectrum

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
logP	6.75	ChemAxon
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.68 m³·mol⁻¹	ChemAxon
Polarizability	49.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Roy P, Maturano J, Hasdemir H, Lopez A, Xu F, Hellman J, Tajkhorshid E, Sarlah D, Das A: Elucidating the Mechanism of Metabolism of Cannabichromene by Human Cytochrome P450s. J Nat Prod. 2024 Apr 26;87(4):639-651. doi: 10.1021/acs.jnatprod.3c00336. Epub 2024 Mar 13. [PubMed:38477310 ]

Showing NP-Card for 1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol (NP0332926)

MOL for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

3D MOL for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

3D SDF for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

3D-SDF for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

PDB for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

3D PDB for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

SMILES for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

INCHI for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

Structure for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)

3D Structure for NP0332926 (1-(3,5-bis((tert-butyldimethylsilyl)oxy)phenyl)pentan-1-ol)