NP-MRD: Showing NP-Card for Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan] (NP0337392)

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Record Information

Version

2.0

Created at

2024-09-11 10:38:38 UTC

Updated at

2024-09-11 10:38:38 UTC

NP-MRD ID

NP0337392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan]

Description

Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan] belongs to the class of organic compounds known as monothioketals. Monothioketals are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H). Based on a literature review very few articles have been published on Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262313102D          

 14 16  0  0  0  0            999 V2000
    1.4733    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    2.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    2.4148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OCCC11SC2CCOC2(C)S1

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2S2/c1-7-10(4-6-11-7)13-8-3-5-12-9(8,2)14-10/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
LGPJANFPSFABDB-UHFFFAOYNA-N

> <FORMULA>
C10H16O2S2

> <MOLECULAR_WEIGHT>
232.36

> <EXACT_MASS>
232.059172103

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.27518280647465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',3a-dimethyl-tetrahydrospiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]

> <JCHEM_LOGP>
2.273976933666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8985954242543825

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
60.67860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2',3a-dimethyl-dihydro-5H-spiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]

> <JCHEM_VEBER_RULE>
1

$$$$

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       2.750   0.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.549   5.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.014   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.274   4.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.919   3.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.810   4.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.274   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.549   2.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.549   4.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.179   3.262   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.810   2.492   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.014   4.508   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       4.085   2.016   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       4.085   4.508   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    5    8                                                       
CONECT    4    6   10                                                       
CONECT    5    3   12                                                       
CONECT    6    4   11                                                       
CONECT    7    1   10   11                                                  
CONECT    8    3    9   13                                                  
CONECT    9    2    8   12   14                                             
CONECT   10    4    7   13   14                                             
CONECT   11    6    7                                                       
CONECT   12    5    9                                                       
CONECT   13    8   10                                                       
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

View in JSmol

Synonyms

Value	Source
Hexahydro-2',3a-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan]	Generator
Hexahydro-2',3α-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan]	Generator

Chemical Formula

C₁₀H₁₆O₂S₂

Average Mass

232.3600 Da

Monoisotopic Mass

232.05917 Da

IUPAC Name

2',3a-dimethyl-tetrahydrospiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]

Traditional Name

2',3a-dimethyl-dihydro-5H-spiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]

CAS Registry Number

Not Available

SMILES

CC1OCCC11SC2CCOC2(C)S1

InChI Identifier

InChI=1/C10H16O2S2/c1-7-10(4-6-11-7)13-8-3-5-12-9(8,2)14-10/h7-8H,3-6H2,1-2H3

InChI Key

LGPJANFPSFABDB-UHFFFAOYNA-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 monothioketals. These are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Monothioacetals

Direct Parent

Monothioketals

Alternative Parents

Substituents

Dithioketal
Monothioketal
Thioacetal
Dithiolane
Tetrahydrofuran
1,3-dithiolane
Thioether
Ether
Dialkyl ether
Dialkylthioether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.27	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.68 m³·mol⁻¹	ChemAxon
Polarizability	24.28 Å³	ChemAxon
Number of Rings	3	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

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 Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan] (NP0337392)

MOL for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

3D MOL for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

3D SDF for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

3D-SDF for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

PDB for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

3D PDB for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

SMILES for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

INCHI for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

Structure for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])

3D Structure for NP0337392 (Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan])