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Furanoeremophilane

PubChem CID: 101277374

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Compound Synonyms Furoeremophilane, 97GM5F3XWY, 8,12-Epoxyeremophila-7,11-diene, Eremophila-7,11-diene, 8,12-epoxy-, UNII-97GM5F3XWY, Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,4a,5-trimethyl-, (4aR,5S,8aR)-, 6750-13-6, (4aR,5S,8aR)-4,4a,5,6,7,8,8a,9-Octahydro-3,4a,5-trimethylnaphtho(2,3-b)furan, Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,4a,5-trimethyl-, (4ar-(4aalpha,5alpha,8aalpha))-, (4aR,5S,8aR)-4,4a,5,6,7,8,8a,9-Octahydro-3,4a,5-trimethylnaphtho[2,3-b]furan, DTXSID401140669, NAPHTHO(2,3-B)FURAN, 4,4A,5,6,7,8,8A,9-OCTAHYDRO-3,4A,5-TRIMETHYL-, (4AR-(4A.ALPHA.,5.ALPHA.,8A.ALPHA.))-
Topological Polar Surface Area 13.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 275.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran
Nih Violation False
Prediction Hob 0.0
Xlogp 4.8
Is Pains False
Molecular Formula C15H22O
Prediction Swissadme 0.0
Inchi Key LCYZOSVRKHROOX-YWPYICTPSA-N
Fcsp3 0.7333333333333333
Rotatable Bond Count 0.0
Compound Name Furanoeremophilane
Prediction Hob Swissadme 0.0
Exact Mass 218.167
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 218.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 218.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.436357999999999
Inchi InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3/t11-,12+,15+/m0/s1
Smiles C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C2)OC=C3C)C
Defined Bond Stereocenter Count 0.0