NP-MRD: Showing NP-Card for 3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate (NP0322169)

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Record Information

Version

2.0

Created at

2022-09-12 00:47:33 UTC

Updated at

2022-09-12 00:47:33 UTC

NP-MRD ID

NP0322169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate

Description

3',7-Bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-4-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate is found in Daldinia concentrica and Hypoxylon fuscum. Based on a literature review very few articles have been published on 3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-4-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202472D          

 34 36  0  0  0  0            999 V2000
    4.5767    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7215   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122202472D          

 34 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0322169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C2=CC(=O)C(C)(OC(C)=O)C(=O)C2=COC11OC(C)CCC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O10/c1-7-12(2)22(29)32-21-16-10-18(27)23(6,34-15(5)26)20(28)17(16)11-30-24(21)19(31-14(4)25)9-8-13(3)33-24/h7,10-11,13,19,21H,8-9H2,1-6H3

> <INCHI_KEY>
SCMPMWDKGKPHAZ-UHFFFAOYSA-N

> <FORMULA>
C24H28O10

> <MOLECULAR_WEIGHT>
476.478

> <EXACT_MASS>
476.168247102

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59283341320925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-4-yl 2-methylbut-2-enoate

> <JCHEM_LOGP>
3.1613317643333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.912537736929415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.285205806565101

> <JCHEM_POLAR_SURFACE_AREA>
131.50000000000003

> <JCHEM_REFRACTIVITY>
116.89389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4H-spiro[2-benzopyran-3,2'-oxane]-4-yl 2-methylbut-2-enoate

> <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       8.543   0.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.842  -0.584   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.684  -1.599   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.813  -2.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.226  -1.102   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.927   0.408   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.067  -2.117   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.366  -3.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.824  -4.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.983  -3.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.440  -3.606   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.599  -2.591   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.739  -5.116   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.537  -6.434   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.175  -4.560   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.375  -5.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.811  -4.968   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.140  -7.046   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.581  -6.131   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.880  -7.641   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.123  -5.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.964  -6.649   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.506  -6.152   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.207  -4.642   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.419  -5.964   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.879  -5.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.090  -7.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.128  -4.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.916  -3.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.456  -3.297   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.245  -1.974   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.493  -0.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.954  -0.609   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.282   0.693   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                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    8   25   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
3',7-Bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-4-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₄H₂₈O₁₀

Average Mass

476.4780 Da

Monoisotopic Mass

476.16825 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C2=CC(=O)C(C)(OC(C)=O)C(=O)C2=COC11OC(C)CCC1OC(C)=O

InChI Identifier

InChI=1S/C24H28O10/c1-7-12(2)22(29)32-21-16-10-18(27)23(6,34-15(5)26)20(28)17(16)11-30-24(21)19(31-14(4)25)9-8-13(3)33-24/h7,10-11,13,19,21H,8-9H2,1-6H3

InChI Key

SCMPMWDKGKPHAZ-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
Daldinia concentrica	LOTUS Database	35616633
Hypoxylon fuscum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Tricarboxylic acid or derivatives
Ketal
Cyclohexenone
Alpha-acyloxy ketone
Fatty acid ester
Fatty acyl
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

85129541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate (NP0322169)

MOL for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

3D MOL for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

3D SDF for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

3D-SDF for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

PDB for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

3D PDB for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

SMILES for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

INCHI for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

Structure for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)

3D Structure for NP0322169 (3',7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate)