[(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate

C30H40O7 — CID 162916114

About [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate

[(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate (PubChem CID 162916114) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 162916114
• Molecular Formula: C30H40O7
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.28
• IUPAC Name: [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@]23C[C@@H]2C[C@@H](C(C)(C)O)[C@H]3C=C2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
• InChI: InChI=1S/C30H40O7/c1-8-14(2)26(33)37-25-22-24(23(32)16(4)18-9-10-21(31)29(18,25)7)36-27(34)30(22)13-17-12-19(28(5,6)35)20(30)11-15(17)3/h8-11,16-20,22-25,32,35H,12-13H2,1-7H3/b14-8+/t16-,17-,18-,19+,20+,22+,23+,24-,25-,29-,30-/m0/s1
• InChIKey: GBSPBHYJLFGEFU-CRKVPIHKSA-N
• XLogP: 3.54
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate (CID 162916114) is [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@]23C[C@@H]2C[C@@H](C(C)(C)O)[C@H]3C=C2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C.

What is the InChIKey of [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate?

The InChIKey is GBSPBHYJLFGEFU-CRKVPIHKSA-N. The full InChI is InChI=1S/C30H40O7/c1-8-14(2)26(33)37-25-22-24(23(32)16(4)18-9-10-21(31)29(18,25)7)36-27(34)30(22)13-17-12-19(28(5,6)35)20(30)11-15(17)3/h8-11,16-20,22-25,32,35H,12-13H2,1-7H3/b14-8+/t16-,17-,18-,19+,20+,22+,23+,24-,25-,29-,30-/m0/s1.

What are the key properties of [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate?

[(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate has a molecular weight of 512.64 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162916114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).