NP-MRD: Showing NP-Card for methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate (NP0183735)

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Record Information

Version

2.0

Created at

2022-09-03 22:41:42 UTC

Updated at

2022-09-03 22:41:42 UTC

NP-MRD ID

NP0183735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate

Description

Methyl 2-{5,5,5',8a-tetramethyl-3-oxo-octahydrospiro[2-benzopyran-1,2'-oxolane]-5'-yl}acetate 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. methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate is found in Grindelia stricta. Methyl 2-{5,5,5',8a-tetramethyl-3-oxo-octahydrospiro[2-benzopyran-1,2'-oxolane]-5'-yl}acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.2984    0.4882    2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.5940    1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -0.5289    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.6542    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.3561   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -0.5394   -1.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4849   -0.3250   -3.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.9436   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -1.6087   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -0.3763   -0.5494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9308   -0.8650    0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.5547    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -2.4602    2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.2595    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.4182    0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0594    0.3734    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    0.0489   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -0.0083    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    1.8482    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.3731    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    1.4709    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.4031   -0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1125    1.1079   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.3530   -1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.3601    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.4721    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.4672    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.6797   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -1.0242   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.1242   -3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.2518   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    0.5651   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -2.6585   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -2.2639   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -1.4189   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -2.4084   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -2.2609    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -0.7176    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -1.1334   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    0.8763   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.9360   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.0920    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -1.0835    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.3528    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.5762    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    2.2674   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    2.2944    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    2.7542    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    3.3072    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.9140    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.0284    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.9785   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.2293   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.8383   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 24  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 24  6  1  0
 22 15  1  0
 22 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  6
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END


  Mrv0541 04121512152D          

 24 26  0  0  0  0            999 V2000
    4.0502    3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -2.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.7516    0.0000 O   0  0  0  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1(C)CCC2(O1)OC(=O)CC1C(C)(C)CCCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-16(2)7-6-8-18(4)13(16)11-14(20)23-19(18)10-9-17(3,24-19)12-15(21)22-5/h13H,6-12H2,1-5H3

> <INCHI_KEY>
GLAMGKFUSHSJAV-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.444

> <EXACT_MASS>
338.209324066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19445431120461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{5,5,5',8a-tetramethyl-3-oxo-octahydrospiro[2-benzopyran-1,2'-oxolane]-5'-yl}acetate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.5281297586666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386993862367876

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
88.15250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4H-spiro[2-benzopyran-1,2'-oxolane]-5'-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       7.560   6.971   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.751   5.443   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.523   4.514   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.104   5.113   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.713   2.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.485   2.056   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.689   3.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.537   0.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.793  -0.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.281  -0.125   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.630  -1.625   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.505  -2.677   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.855  -4.177   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.032  -2.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.683  -0.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.209  -0.282   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.024  -1.811   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.328  -0.366   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.140   1.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.985   2.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.458   1.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.807   0.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.551   1.671   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.090   1.403   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                                                       
CONECT    6    5    7    8   24                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22   24                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   10   15   23                                             
CONECT   23   22                                                            
CONECT   24   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{5,5,5',8a-tetramethyl-3-oxo-octahydrospiro[2-benzopyran-1,2'-oxolane]-5'-yl}acetic acid	Generator

Chemical Formula

C₁₉H₃₀O₅

Average Mass

338.4440 Da

Monoisotopic Mass

338.20932 Da

IUPAC Name

methyl 2-{5,5,5',8a-tetramethyl-3-oxo-octahydrospiro[2-benzopyran-1,2'-oxolane]-5'-yl}acetate

Traditional Name

methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4H-spiro[2-benzopyran-1,2'-oxolane]-5'-yl}acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1(C)CCC2(O1)OC(=O)CC1C(C)(C)CCCC21C

InChI Identifier

InChI=1S/C19H30O5/c1-16(2)7-6-8-18(4)13(16)11-14(20)23-19(18)10-9-17(3,24-19)12-15(21)22-5/h13H,6-12H2,1-5H3

InChI Key

GLAMGKFUSHSJAV-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
Grindelia stricta	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
Ketal
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	3.62	ALOGPS
logP	3.53	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.15 m³·mol⁻¹	ChemAxon
Polarizability	37.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate (NP0183735)

MOL for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

3D MOL for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

3D SDF for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

3D-SDF for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

PDB for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

3D PDB for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

SMILES for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

INCHI for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

Structure for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)

3D Structure for NP0183735 (methyl 2-{5,5,5',8a-tetramethyl-3-oxo-tetrahydro-4h-spiro[2-benzopyran-1,2'-oxolan]-5'-yl}acetate)