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Showing NP-Card for (1S,4S)-Dihydrocarvone (NP0335475)

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Record Information
Version2.0
Created at2024-09-11 01:46:44 UTC
Updated at2024-09-11 01:46:44 UTC
NP-MRD IDNP0335475
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1S,4S)-Dihydrocarvone
Description(1S,4S)-Dihydrocarvone belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on (1S,4S)-Dihydrocarvone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335475 ((1S,4S)-Dihydrocarvone)


  Mrv2104 05262304182D          

 11 11  0  0  0  0            999 V2000
   -2.5929   -4.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3073   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -6.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8784   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -7.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -7.6018    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  6  8  2  0  0  0  0
  4  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0335475 ((1S,4S)-Dihydrocarvone)

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3D SDF for NP0335475 ((1S,4S)-Dihydrocarvone)

  Mrv2104 05262304182D          

 11 11  0  0  0  0            999 V2000
   -2.5929   -4.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3073   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -6.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8784   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -7.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -7.6018    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  6  8  2  0  0  0  0
  4  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@H](CC1=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/s2

> <INCHI_KEY>
AZOCECCLWFDTAP-MDWBIBFBNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.270612966428438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one

> <JCHEM_LOGP>
2.7021415896666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.417010667910883

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.2976

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-dihydrocarvone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335475 ((1S,4S)-Dihydrocarvone)
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PDB for NP0335475 ((1S,4S)-Dihydrocarvone)
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      -4.840  -8.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.174  -9.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.174 -11.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.840 -11.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.506 -11.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.506  -9.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.840  -7.260   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.173  -8.800   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.840 -13.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.506 -14.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.174 -14.190   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0335475 ((1S,4S)-Dihydrocarvone)
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SMILES for NP0335475 ((1S,4S)-Dihydrocarvone)
C[C@H]1CC[C@@H](CC1=O)C(C)=C
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INCHI for NP0335475 ((1S,4S)-Dihydrocarvone)
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/s2
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SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one
Traditional Name(-)-dihydrocarvone
CAS Registry NumberNot Available
SMILES
C[C@H]1CC[C@@H](CC1=O)C(C)=C
InChI Identifier
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/s2
InChI KeyAZOCECCLWFDTAP-MDWBIBFBNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP2.7ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.3 m³·mol⁻¹ChemAxon
Polarizability18.27 ųChemAxon
Number of Rings1ChemAxon
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 IDC00033439  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available