Mrv1652309272007432D          

 21 22  0  0  0  0            999 V2000
 9999.2851 9998.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.144010000.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.860110000.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.574110000.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.855510001.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.140710001.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8555 9998.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4258 9998.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.425810000.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.429810000.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.715410000.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.000810000.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0008 9999.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7153 9998.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4298 9999.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.855510000.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.141010000.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1410 9999.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8555 9998.9784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5700 9999.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.570010000.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20  1  1  1  0  0  0
 16  5  1  1  0  0  0
 17  9  1  6  0  0  0
 18  8  1  1  0  0  0
 19  7  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM007308

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2,4-7,11-19H,1,3,8H2/t11-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
BGWWYZXBGAKMRB-UXXRCYHCSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.319

> <EXACT_MASS>
296.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.402568438712713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.500183134

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091453739939

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014177482853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
74.47059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(2-PROPENYL)PHENYL-BETA-D-GLUCOPYRANOSIDE

> <CAS>
64703-98-6

> <SYNONYMS>
Chavicol glucoside

$$$$