Mrv1652305152110452D
23 24 0 0 1 0 999 V2000
3.1690 1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 0.7214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 0.2070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7076 -0.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1569 -0.9488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3526 -1.1324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4380 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7524 0.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 -2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 -1.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 0.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -0.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -1.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8844 -1.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 1 0 0 0
9 4 1 0 0 0 0
10 4 2 0 0 0 0
10 7 1 0 0 0 0
11 5 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
12 11 1 0 0 0 0
13 8 1 6 0 0 0
13 10 1 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 2 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 6 1 0 0 0 0
16 7 2 0 0 0 0
17 8 2 0 0 0 0
14 18 1 6 0 0 0
9 19 1 6 0 0 0
11 20 1 1 0 0 0
12 21 1 1 0 0 0
13 22 1 1 0 0 0
14 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018573
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CC(C)(C)C[C@@]1([H])[C@]([H])(O)[C@@]([H])(C=O)C(C=O)=C[C@]2([H])C
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
> <INCHI_KEY>
XXMVNOYKYOCDTD-OMRNGCIESA-N
> <FORMULA>
C15H22O3
> <MOLECULAR_WEIGHT>
250.338
> <EXACT_MASS>
250.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
27.68730258439729
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3aR,4S,5S,8R,8aR)-4-hydroxy-2,2,8-trimethyl-1,2,3,3a,4,5,8,8a-octahydroazulene-5,6-dicarbaldehyde
> <ALOGPS_LOGP>
1.77
> <JCHEM_LOGP>
1.3667338083333334
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.194068795478717
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.023664204889542
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0467071063255826
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
70.61869999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
piperdial
> <JCHEM_VEBER_RULE>
0
$$$$