NP-MRD: Showing NP-Card for 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol (NP0048571)

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Record Information

Version

2.0

Created at

2022-03-17 20:58:33 UTC

Updated at

2022-03-17 20:58:33 UTC

NP-MRD ID

NP0048571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol

Description

2,4,5,7Alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol, also known as 2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4-dien-8-ol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2,4,5,7Alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol has been detected, but not quantified in, fruits and quinces. This could make 2,4,5,7alpha-tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309162D          

 14 15  0  0  0  0            999 V2000
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(O)C=C2C1(C)C=CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3

> <INCHI_KEY>
MHUYBIUXLMLCJM-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.83283641661321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
2.476066902666667

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.441599012649647

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2934445918670434

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.9545

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   13                                                       
CONECT    8   10   11                                                       
CONECT    9    1   10   13                                                  
CONECT   10    8    9   14                                                  
CONECT   11    8   12   13                                                  
CONECT   12    2    3    6   11                                             
CONECT   13    4    7    9   11                                             
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol

Synonyms

Value	Source
2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol	Generator
2,4,5,7Α-tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol	Generator
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-ol	HMDB

Chemical Formula

C₁₃H₂₀O

Average Mass

192.2973 Da

Monoisotopic Mass

192.15142 Da

IUPAC Name

1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol

Traditional Name

1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol

CAS Registry Number

99901-23-2

SMILES

CC1C(O)C=C2C1(C)C=CCC2(C)C

InChI Identifier

InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3

InChI Key

MHUYBIUXLMLCJM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cydonia oblonga	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4	ALOGPS
logP	2.48	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	18.44	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.95 m³·mol⁻¹	ChemAxon
Polarizability	22.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036684

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015614

KNApSAcK ID

C00021957

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

66963592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol (NP0048571)

MOL for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

3D MOL for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

3D SDF for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

3D-SDF for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

PDB for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

3D PDB for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

SMILES for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

INCHI for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

Structure for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)

3D Structure for NP0048571 (2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol)