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Showing NP-Card for 3,4,5,8-tetrahydro-2h-cuban-1-ol (NP0308257)

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Record Information
Version2.0
Created at2022-09-11 01:55:47 UTC
Updated at2022-09-11 01:55:47 UTC
NP-MRD IDNP0308257
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4,5,8-tetrahydro-2h-cuban-1-ol
Description1,2,3,4,5,8-Hexahydrocuban-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 ). 3,4,5,8-tetrahydro-2h-cuban-1-ol is found in Aristolochia elegans, Austrobaileya scandens, Baccharis dracunculifolia, Baccharis sessiliflora, Bazzania japonica, Callistemon linearis, Carapichea ipecacuanha, Cistus creticus, Cleistopholis patens, Daniellia oliveri, Dictyopteris delicatula, Dictyopteris divaricata, Duguetia confinis, Ekimia bornmuelleri, Eugenia dysenterica, Ferula jaeschkeana, Grindelia hirsutula, Gymnodinium nagasakiense, Hedychium spicatum, Heterotheca grandiflora, Humulus lupulus, Juniperus oxycedrus, Lentinellus cochleatus, Lepechinia chamaedryoides, Leplaea cedrata, Liquidambar styraciflua, Matricaria chamomilla, Melaleuca alternifolia, Neolentinus lepideus, Pelargonium endlicherianum, Persea americana, Persicaria minor, Pilgerodendron uviferum, Pinus sylvestris, Piper auritum, Piper fimbriulatum, Piper guineense, Psiadia altissima, Salvia mirzayanii, Santolina chamaecyparissus, Scytosiphon lomentaria, Spondias mombin, Swertia japonica, Taonia atomaria, Teucrium salviastrum, Toona ciliata, Uvaria chamae and Valeriana jatamansi. 1,2,3,4,5,8-Hexahydrocuban-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)


  Mrv1533004241522542D          

  9 13  0  0  0  0            999 V2000
   -1.0820    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)

     RDKit          2D

 15 19  0  0  0  0  0  0  0  0999 V2000
    2.1213   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  1  0
  7  8  1  0
  8  5  1  0
  5  6  1  0
  6  3  1  0
  3  4  2  0
  4  9  1  0
  3  2  1  0
  9  2  1  0
  6  7  1  0
  9  8  1  0
  4  5  1  0
  1 10  1  0
  7 13  1  0
  8 14  1  0
  5 11  1  0
  6 12  1  0
  9 15  1  0
M  END
Download

3D SDF for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)


  Mrv1533004241522542D          

  9 13  0  0  0  0            999 V2000
   -1.0820    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC12C3C4C5C3C1=C5C24

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O/c9-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-3,5-6,9H

> <INCHI_KEY>
XDMOPVQNPWVPSX-UHFFFAOYSA-N

> <FORMULA>
C8H6O

> <MOLECULAR_WEIGHT>
118.135

> <EXACT_MASS>
118.041864813

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.135716770089044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5,8-hexahydrocuban-1-ol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.0113804509999995

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.25157755243936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8139599785630232

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.137499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,8-tetrahydro-2H-cuban-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)

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PDB for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.020   1.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.865   1.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.965   0.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.120  -0.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.008  -1.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.904  -0.484   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.247  -0.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.855  -1.097   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.437  -3.041   0.000  0.00  0.00           O+0
CONECT    1    2    4    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    1    5                                                  
CONECT    5    4    6    8    9                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    3    5                                                  
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   26    0
END

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3D PDB for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)
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SMILES for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)
OC12C3C4C5C3C1=C5C24
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INCHI for NP0308257 (3,4,5,8-tetrahydro-2h-cuban-1-ol)
InChI=1S/C8H6O/c9-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-3,5-6,9H
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H6O
Average Mass118.1350 Da
Monoisotopic Mass118.04186 Da
IUPAC Name1,2,3,4,5,8-hexahydrocuban-1-ol
Traditional Name3,4,5,8-tetrahydro-2H-cuban-1-ol
CAS Registry NumberNot Available
SMILES
OC12C3C4C5C3C1=C5C24
InChI Identifier
InChI=1S/C8H6O/c9-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-3,5-6,9H
InChI KeyXDMOPVQNPWVPSX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aristolochia elegansLOTUS Database
Austrobaileya scandensLOTUS Database
Baccharis dracunculifoliaLOTUS Database
Baccharis sessilifloraLOTUS Database
Bazzania japonicaLOTUS Database
Callistemon linearisLOTUS Database
Cephaelis ipecacuanhaLOTUS Database
Cistus creticusLOTUS Database
Cleistopholis patensLOTUS Database
Daniellia oliveriLOTUS Database
Dictyopteris delicatulaLOTUS Database
Dictyopteris divaricataLOTUS Database
Duguetia confinisLOTUS Database
Ekimia bornmuelleriLOTUS Database
Eugenia dysentericaLOTUS Database
Ferula jaeschkeanaLOTUS Database
Grindelia hirsutulaLOTUS Database
Gymnodinium nagasakienseLOTUS Database
Hedychium spicatumLOTUS Database
Heterotheca grandifloraLOTUS Database
Humulus lupulusLOTUS Database
Juniperus oxycedrusLOTUS Database
Lentinellus cochleatusLOTUS Database
Lepechinia chamaedryoidesLOTUS Database
Leplaea cedrataLOTUS Database
Liquidambar styracifluaLOTUS Database
Matricaria chamomillaLOTUS Database
Melaleuca alternifoliaLOTUS Database
Neolentinus lepideusLOTUS Database
Pelargonium endlicherianumLOTUS Database
Persea americanaLOTUS Database
Persicaria minorLOTUS Database
Pilgerodendron uviferumLOTUS Database
Pinus sylvestrisLOTUS Database
Piper auritumLOTUS Database
Piper fimbriulatumLOTUS Database
Piper guineenseLOTUS Database
Psiadia altissimaLOTUS Database
Salvia mirzayaniiLOTUS Database
Santolina chamaecyparissusLOTUS Database
Scytosiphon lomentariaLOTUS Database
Spondias mombinLOTUS Database
Swertia japonicaLOTUS Database
Taonia atomariaLOTUS Database
Teucrium salviastrumLOTUS Database
Toona ciliataLOTUS Database
Uvaria chamaeLOTUS Database
Valeriana jatamansiLOTUS Database
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
    • 

  • Cyclobutanol
    • 

  • 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
logP-0.41ALOGPS
logP-1ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)17.25ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.14 m³·mol⁻¹ChemAxon
Polarizability12.14 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound53436347  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]