NP-MRD: Showing NP-Card for (S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one (NP0331498)

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Record Information

Version

2.0

Created at

2023-02-08 04:01:57 UTC

Updated at

2024-09-03 04:15:55 UTC

NP-MRD ID

NP0331498

Natural Product DOI

https://doi.org/10.57994/0458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one

Description

(S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one was first documented in 2022 (PMID: 36080412). Based on a literature review very few articles have been published on (S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652302082305012D          

 16 16  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)CCCC[C@H]1CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O3/c1-10(2)12(14)8-4-3-6-11-7-5-9-13(15)16-11/h5,9-12,14H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1

> <INCHI_KEY>
ATFOYMGEGCJBKJ-RYUDHWBXSA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.429550622612823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-[(5S)-5-hydroxy-6-methylheptyl]-5,6-dihydro-2H-pyran-2-one

> <JCHEM_LOGP>
2.965471837666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.827165991655715

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.27796761995509

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1247966786024062

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.09129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-[(5S)-5-hydroxy-6-methylheptyl]-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-23         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₂O₃

Average Mass

226.3160 Da

Monoisotopic Mass

226.15689 Da

IUPAC Name

(6S)-6-[(5S)-5-hydroxy-6-methylheptyl]-5,6-dihydro-2H-pyran-2-one

Traditional Name

(6S)-6-[(5S)-5-hydroxy-6-methylheptyl]-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)CCCC[C@H]1CC=CC(=O)O1

InChI Identifier

InChI=1S/C13H22O3/c1-10(2)12(14)8-4-3-6-11-7-5-9-13(15)16-11/h5,9-12,14H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1

InChI Key

ATFOYMGEGCJBKJ-RYUDHWBXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
fungicidicus SYH3		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Dihydropyranone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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
logP	2.97	ChemAxon
pKa (Strongest Acidic)	17.28	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.09 m³·mol⁻¹	ChemAxon
Polarizability	26.43 Å³	ChemAxon
Number of Rings	1	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

Not Available

Showing NP-Card for (S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one (NP0331498)

MOL for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D MOL for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D SDF for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D-SDF for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

PDB for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D PDB for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

SMILES for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

INCHI for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

Structure for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D Structure for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)