NP-MRD: Showing NP-Card for (3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate (NP0235111)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 17:33:33 UTC

Updated at

2022-09-06 17:33:33 UTC

NP-MRD ID

NP0235111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate

Description

(3S)-1-(furan-3-yl)-4-methylpentan-3-yl acetate belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. (3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate is found in Kippistia suaedifolia. Based on a literature review very few articles have been published on (3S)-1-(furan-3-yl)-4-methylpentan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.0139    3.2314    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    2.0010   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.8649   -1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.8864    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.3234   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5704   -0.7402   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.4106   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0619   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    0.2326    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.2255    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.6550   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.5010   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.4542   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -1.8519    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -1.0760   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    3.4820    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    3.1752    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    4.1081   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -0.1916   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -1.5534   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.1705    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    1.3068    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.6089   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    0.6501    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.2425    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -0.7516   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -2.3628   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -2.4578    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -2.4932    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.9807    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.7883    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -0.2584   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -1.9421   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  1  0
 13  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  9  8  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 13 27  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
  5 19  1  6
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 12 26  1  0
 10 25  1  0
  9 24  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END


  Mrv1652309062219332D          

 15 15  0  0  1  0            999 V2000
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.7144    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
  5  4  1  6  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](CCC1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-9(2)12(15-10(3)13)5-4-11-6-7-14-8-11/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
TWTAEVQXEMVQFO-LBPRGKRZSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.273

> <EXACT_MASS>
210.12559444

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.36525747952219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(furan-3-yl)-4-methylpentan-3-yl acetate

> <JCHEM_LOGP>
2.8245670953333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.875859333451852

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
57.3092

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-(furan-3-yl)-4-methylpentan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.905  -3.970   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.239  -6.280   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.980  -5.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.241  -8.132   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.734  -7.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.572  -3.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.906  -3.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.239  -3.200   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   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
(3S)-1-(Furan-3-yl)-4-methylpentan-3-yl acetic acid	Generator

Chemical Formula

C₁₂H₁₈O₃

Average Mass

210.2730 Da

Monoisotopic Mass

210.12559 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](CCC1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C12H18O3/c1-9(2)12(15-10(3)13)5-4-11-6-7-14-8-11/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1

InChI Key

TWTAEVQXEMVQFO-LBPRGKRZSA-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
Kippistia suaedifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

163048723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate (NP0235111)

MOL for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

3D MOL for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

3D SDF for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

3D-SDF for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

PDB for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

3D PDB for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

SMILES for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

INCHI for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

Structure for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)

3D Structure for NP0235111 ((3s)-1-(furan-3-yl)-4-methylpentan-3-yl acetate)