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(1S,5S,6R,9R,12R,16R)-3,14-dimethyl-6-prop-1-en-2-yl-11,17-dioxapentacyclo[7.6.1.11,5.05,9.012,16]heptadeca-2,14-diene-4,10-dione

PubChem CID: 163024152

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Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 789.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1S,5S,6R,9R,12R,16R)-3,14-dimethyl-6-prop-1-en-2-yl-11,17-dioxapentacyclo[7.6.1.11,5.05,9.012,16]heptadeca-2,14-diene-4,10-dione
Prediction Hob 1.0
Xlogp 2.4
Molecular Formula C20H22O4
Prediction Swissadme 1.0
Inchi Key HCZKOYIAXQIACP-TYWUSVEKSA-N
Fcsp3 0.6
Logs -4.79
Rotatable Bond Count 1.0
Logd 2.625
Compound Name (1S,5S,6R,9R,12R,16R)-3,14-dimethyl-6-prop-1-en-2-yl-11,17-dioxapentacyclo[7.6.1.11,5.05,9.012,16]heptadeca-2,14-diene-4,10-dione
Prediction Hob Swissadme 1.0
Exact Mass 326.152
Formal Charge 0.0
Monoisotopic Mass 326.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 326.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -3.3411304000000004
Inchi InChI=1S/C20H22O4/c1-10(2)13-5-6-19-15-14(23-17(19)22)7-11(3)8-18(15)9-12(4)16(21)20(13,19)24-18/h8-9,13-15H,1,5-7H2,2-4H3/t13-,14-,15-,18+,19+,20-/m1/s1
Smiles CC1=C[C@@]23C=C(C(=O)[C@]4(O2)[C@H](CC[C@@]45[C@@H]3[C@@H](C1)OC5=O)C(=C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

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