NP-MRD: Showing NP-Card for 3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate (NP0219513)

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Record Information

Version

2.0

Created at

2022-09-05 20:31:31 UTC

Updated at

2022-09-05 20:31:31 UTC

NP-MRD ID

NP0219513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate

Description

3,5A,8,8,11a-pentamethyl-1,9-dioxo-1,5a,6,7,7a,8,9,11a,11b,12-decahydro-2,5-dioxatetraphen-7-yl acetate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 3,5a,8,8,11a-pentamethyl-1,9-dioxo-1,5a,6,7,7a,8,9,11a,11b,12-decahydro-2,5-dioxatetraphen-7-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222312D          

 29 32  0  0  0  0            999 V2000
   -0.6358    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 29  1  0  0  0  0
 20 29  1  0  0  0  0
M  END


  Mrv1652309052222312D          

 29 32  0  0  0  0            999 V2000
   -0.6358    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 29  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(C)OC3=C(CC2C2(C)C=CC(=O)C(C)(C)C12)C(=O)OC(C)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3

> <INCHI_KEY>
BVAZJBOQPDZZAZ-UHFFFAOYSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.96539326704442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5a,8,8,11a-pentamethyl-1,9-dioxo-1,5a,6,7,7a,8,9,11a,11b,12-decahydro-2,5-dioxatetraphen-7-yl acetate

> <JCHEM_LOGP>
2.8706546790000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.670886511474128

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
109.11870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6H-2,5-dioxatetraphen-7-yl acetate

> <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      -1.187   5.718   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.179   4.553   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.683   3.098   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.334   4.844   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.366   4.262   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.375   3.098   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.399  -0.394   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.383  -2.140   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.854  -0.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.691   0.188   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.195   2.178   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.302   3.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   19                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    7   20                                                  
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26    5   20                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
3,5a,8,8,11a-Pentamethyl-1,9-dioxo-1,5a,6,7,7a,8,9,11a,11b,12-decahydro-2,5-dioxatetraphen-7-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₈O₆

Average Mass

400.4710 Da

Monoisotopic Mass

400.18859 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(C)OC3=C(CC2C2(C)C=CC(=O)C(C)(C)C12)C(=O)OC(C)=C3

InChI Identifier

InChI=1S/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3

InChI Key

BVAZJBOQPDZZAZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Cyclohexenone
Pyranone
Alkyl aryl ether
Pyran
Heteroaromatic compound
Vinylogous ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162815314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate (NP0219513)

MOL for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

3D MOL for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

3D SDF for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

3D-SDF for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

PDB for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

3D PDB for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

SMILES for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

INCHI for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

Structure for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)

3D Structure for NP0219513 (3,5a,8,8,11a-pentamethyl-1,9-dioxo-7,7a,11b,12-tetrahydro-6h-2,5-dioxatetraphen-7-yl acetate)