NP-MRD: Showing NP-Card for 2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione (NP0326766)

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Record Information

Version

2.0

Created at

2022-09-12 08:40:58 UTC

Updated at

2022-09-12 08:40:58 UTC

NP-MRD ID

NP0326766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione

Description

2-(2-Hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphene-6,9-dione belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione is found in Bipolaris cynodontis. Based on a literature review very few articles have been published on 2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphene-6,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210402D          

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M  END

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M  END


  Mrv1652309122210402D          

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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0326766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)C(C)C1=CC(=O)C2=C(OC3(C)CCC4OC(CCC4(C)C3C2)C(C)(C)O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13,16,20-22,32H,9-12,14H2,1-7H3

> <INCHI_KEY>
WVAGHYJGMXPWJS-UHFFFAOYSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.760113920775396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphene-6,9-dione

> <JCHEM_LOGP>
4.518561334666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.2477569204476

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.326111710784236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093556462470996

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
132.43200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.945   2.534   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.457   2.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.961   0.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.953  -0.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.473   0.497   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.482   1.661   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.978  -0.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.969  -2.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.018   0.788   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.027   1.952   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.067  -0.376   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.084  -2.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.596  -2.413   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.793  -3.634   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.375  -0.610   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.539  -2.413   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.994   1.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   31                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   20   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   16   32                                                  
CONECT   32   31   13                                                       
CONECT   33   14    9   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₆

Average Mass

470.6060 Da

Monoisotopic Mass

470.26684 Da

IUPAC Name

2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphene-6,9-dione

Traditional Name

2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)C(C)C1=CC(=O)C2=C(OC3(C)CCC4OC(CCC4(C)C3C2)C(C)(C)O)C1=O

InChI Identifier

InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13,16,20-22,32H,9-12,14H2,1-7H3

InChI Key

WVAGHYJGMXPWJS-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
Bipolaris cynodontis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Vinylogous ester
Ketone
Ether
Dialkyl ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
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	4.52	ChemAxon
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.43 m³·mol⁻¹	ChemAxon
Polarizability	52.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

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

73029286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione (NP0326766)

MOL for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

3D MOL for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

3D SDF for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

3D-SDF for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

PDB for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

3D PDB for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

SMILES for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

INCHI for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

Structure for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)

3D Structure for NP0326766 (2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione)