Mrv0541 02241218372D          

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   -4.2891   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033561

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C2=C(O1)C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O5/c1-13(2)6-5-10-23(3)11-9-14-18(28-23)12-17(25)19-20(26)15-7-4-8-16(24)21(15)27-22(14)19/h4,6-9,11-12,24-25H,5,10H2,1-3H3

> <INCHI_KEY>
LVANTWLBTIEHSX-UHFFFAOYSA-N

> <FORMULA>
C23H22O5

> <MOLECULAR_WEIGHT>
378.4178

> <EXACT_MASS>
378.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28301704815959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
5.640800984000001

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.775609732083703

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.871290266249287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197943939528803

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
108.8971

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,11-Dihydroxy-3-methyl-3-(4-methyl-3-pentenyl)-3H,7H-pyrano[2,3-c]xanthen-7-one

> <CAS>
35338-77-3

$$$$