NP-MRD: Showing NP-Card for 3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol (NP0204525)

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Record Information

Version

2.0

Created at

2022-09-05 00:13:02 UTC

Updated at

2022-09-05 00:13:02 UTC

NP-MRD ID

NP0204525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol

Description

3A-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol is found in Truncatella angustata. Based on a literature review very few articles have been published on 3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.5893   -2.5011   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -1.2960   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896   -0.4947   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.8019   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -0.4063   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    0.0389   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -0.7855   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.2159   -0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8190   -1.0882   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.5527    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0211   -0.1006   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -1.3253   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    0.9649   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    0.4137    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.5707    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    0.2572    1.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3405   -1.1111    2.2024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.3922    1.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5122    2.6348    1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3954    0.3062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8603    2.2285   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -2.9194   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -3.1096   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929   -0.1713   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    0.4027    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   -1.0787    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.7798   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.6524   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.3307    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -1.0681   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845   -1.8732   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -2.0423   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    1.9146   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.6892   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    1.1448   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    0.4817    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    0.5011    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    1.5622    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.2418    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    3.2229    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.8859    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    2.4570   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 20  6  1  0
 16  8  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  1 22  1  0
  1 23  1  0
  7 27  1  0
  8 28  1  6
 10 29  1  1
 15 37  1  0
 15 38  1  0
 18 39  1  1
 19 40  1  0
 20 41  1  1
 21 42  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END


  Mrv1652309052202132D          

 21 22  0  0  0  0            999 V2000
    4.9279    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C#CC1=CC2OC(CC2(Cl)C(O)C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClO4/c1-9(2)5-6-10-7-11-16(17,14(19)13(10)18)8-12(21-11)15(3,4)20/h7,11-14,18-20H,1,8H2,2-4H3

> <INCHI_KEY>
FMQZTNFBYSFQKT-UHFFFAOYSA-N

> <FORMULA>
C16H21ClO4

> <MOLECULAR_WEIGHT>
312.79

> <EXACT_MASS>
312.1128369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.785487271855146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol

> <JCHEM_LOGP>
0.9837617420000013

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.950292557795485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.667094351632048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0954212799327214

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
81.5488

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2H-1-benzofuran-4,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.199   0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865  -1.777   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.253   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.713   1.303   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       1.036   5.144   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   10   16                                                       
CONECT   16   15    8   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    6   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₁ClO₄

Average Mass

312.7900 Da

Monoisotopic Mass

312.11284 Da

IUPAC Name

3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol

Traditional Name

3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2H-1-benzofuran-4,5-diol

CAS Registry Number

Not Available

SMILES

CC(=C)C#CC1=CC2OC(CC2(Cl)C(O)C1O)C(C)(C)O

InChI Identifier

InChI=1S/C16H21ClO4/c1-9(2)5-6-10-7-11-16(17,14(19)13(10)18)8-12(21-11)15(3,4)20/h7,11-14,18-20H,1,8H2,2-4H3

InChI Key

FMQZTNFBYSFQKT-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
Truncatella angustata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Halohydrin
Chlorohydrin
Ether
Dialkyl ether
Oxacycle
Alcohol
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.98	ChemAxon
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.55 m³·mol⁻¹	ChemAxon
Polarizability	32.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

78443676

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol (NP0204525)

MOL for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

3D MOL for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

3D SDF for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

3D-SDF for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

PDB for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

3D PDB for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

SMILES for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

INCHI for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

Structure for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)

3D Structure for NP0204525 (3a-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-yn-1-yl)-3,4,5,7a-tetrahydro-2h-1-benzofuran-4,5-diol)