6-O-[(2S)-butan-2-yl] 5-O-[(Z)-2-methylbut-1-enyl] (3R,3aS,4R,5S,6S,7aS)-3-[(1S)-1-acetyloxyethyl]-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-indene-5,6-dicarboxylate

PubChem CID: 162848153

Connections displayed (default: 10).

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Topological Polar Surface Area	109.0
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	951.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	6-O-[(2S)-butan-2-yl] 5-O-[(Z)-2-methylbut-1-enyl] (3R,3aS,4R,5S,6S,7aS)-3-[(1S)-1-acetyloxyethyl]-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-indene-5,6-dicarboxylate
Prediction Hob	0.0
Xlogp	3.5
Molecular Formula	C28H40O8
Prediction Swissadme	0.0
Inchi Key	CPJDQEVUZRSWQK-RPJYOMJQSA-N
Fcsp3	0.7142857142857143
Logs	-3.177
Rotatable Bond Count	12.0
Logd	2.532
Compound Name	6-O-[(2S)-butan-2-yl] 5-O-[(Z)-2-methylbut-1-enyl] (3R,3aS,4R,5S,6S,7aS)-3-[(1S)-1-acetyloxyethyl]-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-indene-5,6-dicarboxylate
Prediction Hob Swissadme	0.0
Exact Mass	504.272
Formal Charge	0.0
Monoisotopic Mass	504.272
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	504.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	1.0
Esol	-4.387944000000003
Inchi	InChI=1S/C28H40O8/c1-9-14(3)12-33-26(31)24-21(27(32)35-15(4)10-2)16(5)19-11-20(30)22(17(6)36-18(7)29)23(19)25(24)28(8)13-34-28/h12,15,17,19,21-25H,5,9-11,13H2,1-4,6-8H3/b14-12-/t15-,17-,19+,21+,22+,23+,24+,25+,28+/m0/s1
Smiles	CC[C@H](C)OC(=O)[C@H]1[C@H]([C@@H]([C@@H]2[C@@H](C1=C)CC(=O)[C@H]2[C@H](C)OC(=O)C)[C@]3(CO3)C)C(=O)O/C=C(/C)\CC
Nring	3.0
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Dysoxylum Binectariferum (Plant) Rel Props:Source_db:cmaup_ingredients

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