NP-MRD: Showing NP-Card for (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol (NP0335893)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 03:44:43 UTC

Updated at

2024-09-11 03:44:44 UTC

NP-MRD ID

NP0335893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol

Description

(2Xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306162D          

 14 13  0  0  0  0            999 V2000
   -2.5020   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO)=C/CCC(C)(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C10H20O4/c1-8(6-11)4-3-5-10(2,14)9(13)7-12/h4,9,11-14H,3,5-7H2,1-2H3/b8-4+

> <INCHI_KEY>
WLZNCAXWAFHRLP-XBXARRHUNA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.266

> <EXACT_MASS>
204.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.736313530276448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

> <JCHEM_LOGP>
-0.6849654813333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72140747492332

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16448498479007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797042762302898

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
55.07339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.670  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.336   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.002  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.336  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.670   0.384   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.005  -0.384   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.005   0.387   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.336   1.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.911   1.474   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.940   1.608   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.336  -1.927   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   13                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    1                                                            
CONECT   11    2                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₄

Average Mass

204.2660 Da

Monoisotopic Mass

204.13616 Da

IUPAC Name

(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

Traditional Name

(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

CAS Registry Number

Not Available

SMILES

C\C(CO)=C/CCC(C)(O)C(O)CO

InChI Identifier

InChI=1/C10H20O4/c1-8(6-11)4-3-5-10(2,14)9(13)7-12/h4,9,11-14H,3,5-7H2,1-2H3/b8-4+

InChI Key

WLZNCAXWAFHRLP-XBXARRHUNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.68	ChemAxon
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	55.07 m³·mol⁻¹	ChemAxon
Polarizability	22.74 Å³	ChemAxon
Number of Rings	0	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

Not Available

Showing NP-Card for (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol (NP0335893)

MOL for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D MOL for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D SDF for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D-SDF for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

PDB for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D PDB for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

SMILES for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

INCHI for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

Structure for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D Structure for NP0335893 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)