Cas no 62687-47-2 (Vernopectolide B)

Vernopectolide B structure
Vernopectolide B structure
Product Name:Vernopectolide B
CAS No:62687-47-2
MF:C19H22O6
MW:346.374386310577
CID:522449
Update Time:2024-03-01

Vernopectolide B Chemical and Physical Properties

Names and Identifiers

    • 2-Propenoic acid,2-methyl-,(3aR,4S,6Z,10Z,11aR)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-ylester
    • 2-Propenoicacid, 2-methyl-,6-formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-ylester, [3aR-(3aR*,4S*,6Z,10Z,11aR*)]-
    • Cyclodeca[b]furan, 2-propenoic acidderiv.
    • Vernopectolide B
    • CID 101967046
    • (3aR,4S,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate
    • 2-Methylpropenoic acid (3aR,4S,6Z,10Z,11aR)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-10-hydroxymethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
    • 2-Methylpropenoic acid [[(3aR,4S,6Z,10Z)-2,3,3aβ,4,5,8,9,11aα-octahydro-6-formyl-10-hydroxymethyl-2-oxo-3-methylenecyclodeca[b]furan]-4-yl] ester
    • Urospermal A-8-O-methacrylate
    • Inchi: 1S/C19H22O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8-9,15-17,21H,1,3-4,6-7,10H2,2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1
    • InChI Key: MPDLVXQTORTGFB-YINPGZOOSA-N
    • SMILES: O1C(C(=C)[C@@H]2[C@H](CC(C=O)=CCCC(CO)=C[C@@H]12)OC(C(=C)C)=O)=O |t:9,15|

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 5
  • Complexity: 669
  • Topological Polar Surface Area: 89.9
  • XLogP3: 0.658
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