NP-MRD: Showing NP-Card for (3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane (NP0350570)

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Record Information

Version

2.0

Created at

2024-12-24 07:03:36 UTC

Updated at

2024-12-26 00:02:59 UTC

NP-MRD ID

NP0350570

Natural Product DOI

https://doi.org/10.57994/3546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

  Mrv2104 03232307122D          

 15 16  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
  5 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC=C(O)C=C2[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-11(2)10(14)9(13)7-5-6(12)3-4-8(7)15-11/h3-5,9-10,12-14H,1-2H3/t9-,10+/m0/s1

> <INCHI_KEY>
DOEBBJYLWNJVAH-VHSXEESVSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.195643045527447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3,4,6-triol

> <JCHEM_LOGP>
0.6997183390000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.765898722278417

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.738975393555368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6270936940069443

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
54.038700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-2,2-dimethyl-3,4-dihydro-1-benzopyran-3,4,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-23         0                                  
HETATM    1  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.195   0.677   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14    5   12   15                                                  
CONECT   15   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄O₄

Average Mass

210.2290 Da

Monoisotopic Mass

210.08921 Da

IUPAC Name

(3R,4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3,4,6-triol

Traditional Name

(3R,4S)-2,2-dimethyl-3,4-dihydro-1-benzopyran-3,4,6-triol

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C(O)C=C2[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C11H14O4/c1-11(2)10(14)9(13)7-5-6(12)3-4-8(7)15-11/h3-5,9-10,12-14H,1-2H3/t9-,10+/m0/s1

InChI Key

DOEBBJYLWNJVAH-VHSXEESVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	isaka@biotec.or.th	BIOTEC, Thailand	Masahiko Isaka	2024-12-24	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	isaka@biotec.or.th	BIOTEC, Thailand	Masahiko Isaka	2024-12-24	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	isaka@biotec.or.th	BIOTEC, Thailand	Masahiko Isaka	2024-12-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	isaka@biotec.or.th	BIOTEC, Thailand	Masahiko Isaka	2024-12-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	isaka@biotec.or.th	BIOTEC, Thailand	Masahiko Isaka	2024-12-24	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	isaka@biotec.or.th	BIOTEC, Thailand	Masahiko Isaka	2024-12-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)	isaka@biotec.or.th	BIOTEC, Thailand	Masahiko Isaka	2024-12-24	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
similis		Not Available

Chemical Taxonomy

Classification

Not classified

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	0.7	ChemAxon
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	54.04 m³·mol⁻¹	ChemAxon
Polarizability	21.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

Showing NP-Card for (3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane (NP0350570)

MOL for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D MOL for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D SDF for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D-SDF for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

PDB for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D PDB for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

SMILES for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

INCHI for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

Structure for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D Structure for NP0350570 ((3R*,4S*)-2,2-Dimethyl-3,4,6-trihydroxychromane)

Showing NP-Card for (3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane (NP0350570)

MOL for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D MOL for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D SDF for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D-SDF for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

PDB for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D PDB for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

SMILES for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

INCHI for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

Structure for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)

3D Structure for NP0350570 ((3R,4S)-2,2-Dimethyl-3,4,6-trihydroxychromane)