1,6-O,O-Diacetylbritannilactone

PubChem CID: 10360513

Connections displayed (default: 10).

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Compound Synonyms	1,6-O,O-diacetylbritannilactone, [(4S)-4-[(3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate, ((4S)-4-((3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl)pentyl) acetate, OODABL CPD, O, O-Diacetylbritannilactone, CHEMBL480459
Topological Polar Surface Area	78.9
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	25.0
Isotope Atom Count	0.0
Molecular Complexity	617.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	[(4S)-4-[(3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
Prediction Hob	1.0
Xlogp	1.9
Molecular Formula	C19H26O6
Prediction Swissadme	1.0
Inchi Key	MVCCWTMPDBIKCJ-IMKJFWDFSA-N
Fcsp3	0.631578947368421
Logs	-2.662
Rotatable Bond Count	8.0
Logd	1.832
Compound Name	1,6-O,O-Diacetylbritannilactone
Prediction Hob Swissadme	1.0
Exact Mass	350.173
Formal Charge	0.0
Monoisotopic Mass	350.173
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	350.4
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Esol	-2.668948200000001
Inchi	InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18-/m0/s1
Smiles	CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C)[C@@H](C)CCCOC(=O)C
Nring	2.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Reference:
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106. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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1,6-O,O-Diacetylbritannilactone

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Phytochemical Properties

Associated Connections 107

Plant Connections 107