[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylbutanoate

PubChem CID: 11290996

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL515226
Topological Polar Surface Area	76.7
Hydrogen Bond Donor Count	1.0
Heavy Atom Count	25.0
Isotope Atom Count	0.0
Molecular Complexity	546.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylbutanoate
Prediction Hob	1.0
Xlogp	3.6
Molecular Formula	C20H28O5
Prediction Swissadme	1.0
Inchi Key	IAWIPMBPDIXBBM-ORSKTOQHSA-N
Fcsp3	0.7
Logs	-4.212
Rotatable Bond Count	4.0
Logd	3.842
Compound Name	[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylbutanoate
Prediction Hob Swissadme	1.0
Exact Mass	348.194
Formal Charge	0.0
Monoisotopic Mass	348.194
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	348.4
Covalent Unit Count	1.0
Total Atom Stereocenter Count	6.0
Total Bond Stereocenter Count	0.0
Esol	-4.1775218
Inchi	InChI=1S/C20H28O5/c1-6-10(2)19(23)25-18-14-11(3)9-24-17(14)16(22)15-13(21)8-7-12(4)20(15,18)5/h9-10,12-13,15,18,21H,6-8H2,1-5H3/t10?,12-,13-,15-,18+,20+/m0/s1
Smiles	CCC(C)C(=O)O[C@@H]1C2=C(C(=O)[C@H]3[C@]1([C@H](CC[C@@H]3O)C)C)OC=C2C
Nring	3.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Senecio Abrotanifolius (Plant) Rel Props:Reference:
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13. Outgoing r'ship FOUND_IN to/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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77. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Senecio Viscosus (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Senecio Vulgaris (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Senecio Zoellneri (Plant) Rel Props:Reference:

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[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylbutanoate

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Phytochemical Properties

Associated Connections 80

Plant Connections 80