NP-MRD: Showing NP-Card for 11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one (NP0301089)

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Record Information

Version

2.0

Created at

2022-09-10 13:50:18 UTC

Updated at

2022-09-10 13:50:18 UTC

NP-MRD ID

NP0301089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one

Description

11-{1-Chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]Dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]Undec-9-en-4-one belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively. 11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one is found in Carapa procera. 11-{1-Chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]Dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]Undec-9-en-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520412D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191520412D          

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M  END
> <DATABASE_ID>
NP0301089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(Cl)OC(CC11C=CC(=O)OC1(C)C)C1(C)C=CCC2(C)C(OC(=O)C3OC123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29ClO7/c1-21(2)25(11-7-17(28)33-21)13-16(32-24(25,5)27)22(3)9-6-10-23(4)18(15-8-12-30-14-15)31-20(29)19-26(22,23)34-19/h6-9,11-12,14,16,18-19H,10,13H2,1-5H3

> <INCHI_KEY>
ZWBWHPXRWWLUJK-UHFFFAOYSA-N

> <FORMULA>
C26H29ClO7

> <MOLECULAR_WEIGHT>
488.96

> <EXACT_MASS>
488.160181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.876868383841924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]undec-9-en-4-one

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.327609127999999

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.856912666068184

> <JCHEM_POLAR_SURFACE_AREA>
87.5

> <JCHEM_REFRACTIVITY>
123.2082

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]undec-9-en-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.221  -8.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.860  -7.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.758  -7.563   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.354  -7.433   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.424  -6.325   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.999  -6.643   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.000  -4.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.505  -4.472   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.436  -5.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.141  -4.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.050  -5.754   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.744  -6.570   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.414  -8.350   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -0.133  -8.242   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.390  -4.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.393   0.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.039  -3.133   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.565   3.910   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.105   3.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.581   2.445   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   10   13                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18   29                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   16   21   27                                             
CONECT   30   23   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉ClO₇

Average Mass

488.9600 Da

Monoisotopic Mass

488.16018 Da

IUPAC Name

11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]undec-9-en-4-one

Traditional Name

11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]undec-9-en-4-one

CAS Registry Number

Not Available

SMILES

CC1(Cl)OC(CC11C=CC(=O)OC1(C)C)C1(C)C=CCC2(C)C(OC(=O)C3OC123)C1=COC=C1

InChI Identifier

InChI=1S/C26H29ClO7/c1-21(2)25(11-7-17(28)33-21)13-16(32-24(25,5)27)22(3)9-6-10-23(4)18(15-8-12-30-14-15)31-20(29)19-26(22,23)34-19/h6-9,11-12,14,16,18-19H,10,13H2,1-5H3

InChI Key

ZWBWHPXRWWLUJK-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
Carapa procera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,4-dioxepanes

Direct Parent

1,4-dioxepanes

Alternative Parents

Substituents

1,4-dioxepane
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Pyran
Oxane
Dicarboxylic acid or derivatives
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Furan
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Organochloride
Hydrocarbon derivative
Alkyl chloride
Organooxygen compound
Organic oxide
Alkyl halide
Organic oxygen compound
Carbonyl group
Organohalogen compound
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
logP	4.92	ALOGPS
logP	4.33	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	87.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	123.21 m³·mol⁻¹	ChemAxon
Polarizability	48.88 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one (NP0301089)

MOL for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D MOL for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D SDF for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D-SDF for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

PDB for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D PDB for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

SMILES for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

INCHI for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

Structure for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D Structure for NP0301089 (11-{1-chloro-1,6,6-trimethyl-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl}-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)