NP-MRD: Showing NP-Card for 5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate (NP0235271)

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Record Information

Version

2.0

Created at

2022-09-06 17:48:19 UTC

Updated at

2022-09-06 17:48:19 UTC

NP-MRD ID

NP0235271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate

Description

7-(Benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]Tridecan-5-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate is found in Mortonia greggii and Mortonia hidalgensis. 7-(Benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]Tridecan-5-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510202D          

 37 41  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251510202D          

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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC(=O)C2=CC=CC=C2)C2(C)C(CCC(C)(O)C22OC1(C)OC2=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O8/c1-18-17-22(35-24(31)20-13-9-6-10-14-20)27(3)21(34-23(30)19-11-7-5-8-12-19)15-16-26(2,33)29(27)25(32)36-28(18,4)37-29/h5-14,18,21-22,33H,15-17H2,1-4H3

> <INCHI_KEY>
QCNPTNUSTXYOQU-UHFFFAOYSA-N

> <FORMULA>
C29H32O8

> <MOLECULAR_WEIGHT>
508.567

> <EXACT_MASS>
508.20971799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63859212043932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
5.322111173999998

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.576652228110117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.421372315424634

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
132.2522

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.497   4.734   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.786   3.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.138   4.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.630   4.204   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.760   5.250   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.420   6.752   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.949   7.208   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.550   7.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.209   9.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.340  10.345   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.811   9.890   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.151   8.388   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.021   7.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.082   2.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.047   3.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.673   2.559   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.382   1.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.528  -0.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.984   0.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.199  -1.506   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.543  -0.524   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.117   1.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.833   1.988   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.521   2.285   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.987   2.422   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.498   0.651   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.018   0.120   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.401  -1.372   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.520   3.845   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.058   3.754   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.905   5.040   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.748   2.377   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.285   2.286   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.975   0.909   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.128  -0.377   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.590  -0.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.900   1.091   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4   15   16   22                                             
CONECT   15   14                                                            
CONECT   16   14   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   14   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23    2   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
7-(Benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0,]tridecan-5-yl benzoic acid	Generator
7-(Benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-5-yl benzoic acid	Generator

Chemical Formula

C₂₉H₃₂O₈

Average Mass

508.5670 Da

Monoisotopic Mass

508.20972 Da

IUPAC Name

5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate

Traditional Name

5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC(OC(=O)C2=CC=CC=C2)C2(C)C(CCC(C)(O)C22OC1(C)OC2=O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H32O8/c1-18-17-22(35-24(31)20-13-9-6-10-14-20)27(3)21(34-23(30)19-11-7-5-8-12-19)15-16-26(2,33)29(27)25(32)36-28(18,4)37-29/h5-14,18,21-22,33H,15-17H2,1-4H3

InChI Key

QCNPTNUSTXYOQU-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
Mortonia greggii	LOTUS Database	35616633
Mortonia hidalgensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Ketal
Oxepane
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen 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	3.83	ALOGPS
logP	5.32	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.25 m³·mol⁻¹	ChemAxon
Polarizability	52.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73823700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate (NP0235271)

MOL for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

3D MOL for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

3D SDF for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

3D-SDF for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

PDB for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

3D PDB for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

SMILES for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

INCHI for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

Structure for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)

3D Structure for NP0235271 (5-(benzoyloxy)-2-hydroxy-2,6,9,10-tetramethyl-12-oxo-11,13-dioxatricyclo[8.2.1.0¹,⁶]tridecan-7-yl benzoate)