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Showing NP-Card for 4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol (NP0221141)

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Record Information
Version2.0
Created at2022-09-05 22:38:26 UTC
Updated at2022-09-05 22:38:26 UTC
NP-MRD IDNP0221141
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol
Description4-(2-Hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]Dec-7-en-1-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on 4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]Dec-7-en-1-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)


  Mrv1652309062200382D          

 17 18  0  0  0  0            999 V2000
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.7846    0.0000 O   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
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.6384    0.0000 O   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
  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
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3D MOL for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)

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3D SDF for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)

  Mrv1652309062200382D          

 17 18  0  0  0  0            999 V2000
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.7846    0.0000 O   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
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.6384    0.0000 O   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
  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC2(CC1)C(CCC2(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-11-5-9-15(10-6-11)12(13(2,3)16)7-8-14(15,4)17/h5,12,16-17H,6-10H2,1-4H3

> <INCHI_KEY>
LZBYJSPEFVYKOU-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.27796550207495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol

> <JCHEM_LOGP>
2.2365407526666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.171017229075133

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425430046413744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7788186112506192

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
71.03909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)
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PDB for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)
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       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.416  -3.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.476  -2.416   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.405  -1.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.160   3.526   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.598   3.058   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   15                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)
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SMILES for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)
CC1=CCC2(CC1)C(CCC2(C)O)C(C)(C)O
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INCHI for NP0221141 (4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol)
InChI=1S/C15H26O2/c1-11-5-9-15(10-6-11)12(13(2,3)16)7-8-14(15,4)17/h5,12,16-17H,6-10H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H26O2
Average Mass238.3710 Da
Monoisotopic Mass238.19328 Da
IUPAC Name4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol
Traditional Name4-(2-hydroxypropan-2-yl)-1,8-dimethylspiro[4.5]dec-7-en-1-ol
CAS Registry NumberNot Available
SMILES
CC1=CCC2(CC1)C(CCC2(C)O)C(C)(C)O
InChI Identifier
InChI=1S/C15H26O2/c1-11-5-9-15(10-6-11)12(13(2,3)16)7-8-14(15,4)17/h5,12,16-17H,6-10H2,1-4H3
InChI KeyLZBYJSPEFVYKOU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.24ChemAxon
pKa (Strongest Acidic)14.43ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.04 m³·mol⁻¹ChemAxon
Polarizability28.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162959552  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]