NP-MRD: Showing NP-Card for 1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol (NP0030147)

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Record Information

Version

2.0

Created at

2021-06-19 21:34:51 UTC

Updated at

2021-06-29 23:57:57 UTC

NP-MRD ID

NP0030147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol

Provided By

JEOL Database JEOL Logo

Description

DTXSID40828260 belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol is found in Thapsia garganica. 1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol was first documented in 2006 (Liu, H., et al.). Based on a literature review very few articles have been published on DTXSID40828260.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123343D          

 30 31  0  0  0  0            999 V2000
    2.3499    0.2148   -2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0372   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.4955    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.0517    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.4958    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    2.0798    1.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3499    2.5118   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.1149    1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2103   -0.1445    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.8261    1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.3757    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.8227    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.3935    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.1184    1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0491    2.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2578    0.6361    3.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.2750   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.1659   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.3624   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.1553   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.9922    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.8373    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.1020    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -0.7572    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7550    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.2295    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.7079    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6915    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -0.9321    3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  6  8  1  0  0  0  0
 13  3  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  0  0  0  0
  5 11  2  0  0  0  0
  2  1  1  0  0  0  0
  4 20  1  0  0  0  0
 11 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  8 23  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.3499    0.2148   -2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0372   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.4955    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.0517    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.4958    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    2.0798    1.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3499    2.5118   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.1149    1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2103   -0.1445    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.8261    1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.3757    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.8227    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.3935    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.1184    1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0491    2.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.6361    3.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.2750   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.1659   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.3624   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.1553   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.9922    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.8373    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.1020    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -0.7572    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7550    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.2295    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.7079    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6915    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -0.9321    3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 11 12  1  0
  5  6  1  0
 13 12  2  0
  6  7  1  0
  3  4  2  0
  6  8  1  0
 13  3  1  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  3  2  1  0
  5 11  2  0
  2  1  1  0
  4 20  1  0
 11 28  1  0
 15 29  1  0
 15 30  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  END


  Mrv1652306192123343D          

 30 31  0  0  0  0            999 V2000
    2.3499    0.2148   -2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0372   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.4955    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.0517    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.4958    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    2.0798    1.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3499    2.5118   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.1149    1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2103   -0.1445    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.8261    1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.3757    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.8227    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.3935    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.1184    1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0491    2.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2578    0.6361    3.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.2750   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.1659   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.3624   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.1553   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.9922    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.8373    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.1020    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -0.7572    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7550    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.2295    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.7079    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6915    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -0.9321    3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  6  8  1  0  0  0  0
 13  3  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  0  0  0  0
  5 11  2  0  0  0  0
  2  1  1  0  0  0  0
  4 20  1  0  0  0  0
 11 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  8 23  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C2=C(OC([H])([H])O2)C(OC([H])([H])[H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c1-6(12)10(13)7-3-8(14-2)11-9(4-7)15-5-16-11/h3-4,6,10,12-13H,5H2,1-2H3/t6-,10-/m0/s1

> <INCHI_KEY>
SISNFIMJZCCPLD-WKEGUHRASA-N

> <FORMULA>
C11H14O5

> <MOLECULAR_WEIGHT>
226.228

> <EXACT_MASS>
226.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.908414350862422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propane-1,2-diol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.45769833333333343

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.31033880927497

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.349492514837994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.063554503663573

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
55.4853

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.3499    0.2148   -2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0372   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.4955    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.0517    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.4958    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    2.0798    1.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3499    2.5118   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.1149    1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2103   -0.1445    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.8261    1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.3757    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.8227    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.3935    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.1184    1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0491    2.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.6361    3.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.2750   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.1659   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.3624   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.1553   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.9922    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.8373    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.1020    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -0.7572    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7550    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.2295    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.7079    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6915    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -0.9321    3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 11 12  1  0
  5  6  1  0
 13 12  2  0
  6  7  1  0
  3  4  2  0
  6  8  1  0
 13  3  1  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  3  2  1  0
  5 11  2  0
  2  1  1  0
  4 20  1  0
 11 28  1  0
 15 29  1  0
 15 30  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.350   0.215  -2.328  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.997   0.037  -1.075  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.340   0.496   0.030  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.054   1.052   0.055  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.460   1.496   1.264  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.938   2.080   1.293  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.350   2.512  -0.010  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.003   1.115   1.869  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.210  -0.145   1.032  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.253   1.826   1.908  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.180   1.376   2.465  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.442   0.823   2.417  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.007   0.394   1.238  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.256  -0.118   1.431  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.410   0.049   2.852  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.258   0.636   3.489  0.00  0.00           O+0
HETATM   17  H   UNK     0       2.169   1.275  -2.535  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.018  -0.166  -3.107  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.421  -0.362  -2.377  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.478   1.155  -0.862  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.916   2.992   1.903  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.290   2.754   0.105  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.746   0.837   2.897  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.523   0.102   0.012  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.011  -0.757   1.461  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.304  -0.755   0.986  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.910   1.230   2.309  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.769   1.708   3.412  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.279   0.692   3.038  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.598  -0.932   3.303  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2                                                  
CONECT    4    3    5   20                                                  
CONECT    5    6    4   11                                                  
CONECT    6    5    7    8   21                                             
CONECT    7    6   22                                                       
CONECT    8    6    9   10   23                                             
CONECT    9    8   24   25   26                                             
CONECT   10    8   27                                                       
CONECT   11   12    5   28                                                  
CONECT   12   16   11   13                                                  
CONECT   13   14   12    3                                                  
CONECT   14   15   13                                                       
CONECT   15   16   14   29   30                                             
CONECT   16   12   15                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    4                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   15                                                            
CONECT   30   15                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

RDKit          3D

30 31  0  0  0  0  0  0  0  0999 V2000
    2.3499    0.2148   -2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0372   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.4955    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.0517    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.4958    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    2.0798    1.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3499    2.5118   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.1149    1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2103   -0.1445    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.8261    1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.3757    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.8227    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.3935    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.1184    1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0491    2.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.6361    3.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.2750   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.1659   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.3624   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.1553   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.9922    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.8373    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.1020    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -0.7572    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7550    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.2295    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.7079    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6915    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -0.9321    3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 11 12  1  0
  5  6  1  0
 13 12  2  0
  6  7  1  0
  3  4  2  0
  6  8  1  0
 13  3  1  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  3  2  1  0
  5 11  2  0
  2  1  1  0
  4 20  1  0
 11 28  1  0
 15 29  1  0
 15 30  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄O₅

Average Mass

226.2280 Da

Monoisotopic Mass

226.08412 Da

IUPAC Name

(1R,2S)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propane-1,2-diol

Traditional Name

(1R,2S)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propane-1,2-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C1=C([H])C2=C(OC([H])([H])O2)C(OC([H])([H])[H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C11H14O5/c1-6(12)10(13)7-3-8(14-2)11-9(4-7)15-5-16-11/h3-4,6,10,12-13H,5H2,1-2H3/t6-,10-/m0/s1

InChI Key

SISNFIMJZCCPLD-WKEGUHRASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thapsia garganica	JEOL database	Liu, H., et al, Phytochemistry 67, 2651 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Secondary alcohol
1,2-diol
Oxacycle
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.85	ALOGPS
logP	0.46	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.49 m³·mol⁻¹	ChemAxon
Polarizability	22.91 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

57483206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71408272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, H., et al. (2006). Liu, H., et al, Phytochemistry 67, 2651 (2006). Phytochem..

Showing NP-Card for 1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol (NP0030147)

MOL for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

3D MOL for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

3D SDF for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

3D-SDF for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

PDB for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

3D PDB for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

SMILES for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

INCHI for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

Structure for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)

3D Structure for NP0030147 (1-(7-methoxy-benzo[1,3]dioxol-5-yl)-propane-1,2-diol)