NP-MRD: Showing NP-Card for (2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one (NP0330420)

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Record Information

Version

1.0

Created at

2022-09-12 15:45:26 UTC

Updated at

2022-09-12 15:45:27 UTC

NP-MRD ID

NP0330420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one

Description

(2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-one belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. (2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one is found in Litsea acutivena. Based on a literature review very few articles have been published on (2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122217452D          

 29 30  0  0  1  0            999 V2000
   -7.7316    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3329    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    3.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    3.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    5.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    5.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    4.8682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4426    5.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    3.5336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    3.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    4.5982    0.0000 C   0  0  2  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
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 29 28  1  6  0  0  0
 11 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END


  Mrv1652309122217452D          

 29 30  0  0  1  0            999 V2000
   -7.7316    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3329    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    3.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    3.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    5.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    5.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    4.8682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4426    5.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    3.5336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    3.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    4.5982    0.0000 C   0  0  2  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
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 29 28  1  6  0  0  0
 11 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC\C=C1/[C@H]2O[C@H](CCCCCCCCC)O[C@@]2(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3/b21-19+/t22-,23+,25-/m0/s1

> <INCHI_KEY>
GFTJDZSXIJIXDB-VCWBDWOLSA-N

> <FORMULA>
C25H44O4

> <MOLECULAR_WEIGHT>
408.623

> <EXACT_MASS>
408.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.83000417259846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-one

> <JCHEM_LOGP>
8.945434913

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.174634449109016

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
118.2877

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one

> <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     -14.432   2.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.688   4.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.148   4.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.404   5.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.865   5.677   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.121   7.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.581   7.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.837   8.404   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.297   8.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.553   9.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.013   9.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.132  11.075   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.636  12.530   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.659  10.627   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.629   9.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.826   9.591   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.300   7.859   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.581   6.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.077   5.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.581   2.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.931   2.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.940   3.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.452   3.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.460   4.268   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.972   3.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.980   5.141   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.054   7.044   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.084   8.583   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   18   29                                                       
CONECT   29   28   11   15                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₄O₄

Average Mass

408.6230 Da

Monoisotopic Mass

408.32396 Da

IUPAC Name

(2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-one

Traditional Name

(2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C=C1/[C@H]2O[C@H](CCCCCCCCC)O[C@@]2(C)OC1=O

InChI Identifier

InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3/b21-19+/t22-,23+,25-/m0/s1

InChI Key

GFTJDZSXIJIXDB-VCWBDWOLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Litsea acutivena	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Gamma butyrolactone
Meta-dioxolane
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
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
logP	8.95	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	118.29 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

163190153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one (NP0330420)

MOL for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

3D MOL for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

3D SDF for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

3D-SDF for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

PDB for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

3D PDB for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

SMILES for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

INCHI for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

Structure for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)

3D Structure for NP0330420 ((2s,3as,6e,6ar)-6-decylidene-3a-methyl-2-nonyl-dihydrofuro[2,3-d][1,3]dioxol-5-one)