70689921
  -OEChem-04252410232D

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M  END
> <PUBCHEM_COMPOUND_CID>
70689921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxy-3,6-bis(3-methylbut-2-enoxy)xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-3,6-bis(3-methylbut-2-enoxy)-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxy-3,6-bis(3-methylbut-2-enoxy)xanthen-9-one

> <PUBCHEM_IUPAC_NAME>
1-hydroxy-3,6-bis(3-methylbut-2-enoxy)xanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-bis(3-methylbut-2-enoxy)-1-oxidanyl-xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-3,6-bis(3-methylbut-2-enoxy)xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O5/c1-14(2)7-9-26-16-5-6-18-20(12-16)28-21-13-17(27-10-8-15(3)4)11-19(24)22(21)23(18)25/h5-8,11-13,24H,9-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFYMLVZILBYEFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
380.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC2=C(C=C1)C(=O)C3=C(C=C(C=C3O2)OCC=C(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC1=CC2=C(C=C1)C(=O)C3=C(C=C(C=C3O2)OCC=C(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  8  8
1  9  8
11  17  8
12  15  8
13  16  8
14  18  8
15  17  8
16  18  8
6  10  8
6  11  8
6  8  8
7  10  8
7  14  8
7  9  8
8  12  8
9  13  8

$$$$