[(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate

C32H40O8 — CID 73353798

About [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate

[(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate (PubChem CID 73353798) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate.

Molecular Properties

• Compound Name: [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate
• PubChem CID: 73353798
• Molecular Formula: C32H40O8
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.27
• IUPAC Name: [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate
• SMILES: C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6/C=C(\C)CC/C=C(\CO)C[C@H](O)[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O
• InChI: InChI=1S/C32H40O8/c1-15-7-6-8-20(13-33)11-23(35)27-25(9-15)40-30(37)32(27)14-31-16(2)10-24-21(17(3)29(36)39-24)12-22(31)18(4)26(32)28(31)38-19(5)34/h8-9,16,21,23-28,33,35H,3,6-7,10-14H2,1-2,4-5H3/b15-9+,20-8-/t16-,21+,23-,24-,25-,26-,27-,28-,31-,32+/m0/s1
• InChIKey: GNGQKLZFBUPHJG-ZVHISUOZSA-N
• XLogP: 3.72
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate?

The IUPAC name of [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate (CID 73353798) is [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate.

What is the SMILES notation for [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate?

The canonical SMILES for [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate is C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6/C=C(\C)CC/C=C(\CO)C[C@H](O)[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O.

What is the InChIKey of [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate?

The InChIKey is GNGQKLZFBUPHJG-ZVHISUOZSA-N. The full InChI is InChI=1S/C32H40O8/c1-15-7-6-8-20(13-33)11-23(35)27-25(9-15)40-30(37)32(27)14-31-16(2)10-24-21(17(3)29(36)39-24)12-22(31)18(4)26(32)28(31)38-19(5)34/h8-9,16,21,23-28,33,35H,3,6-7,10-14H2,1-2,4-5H3/b15-9+,20-8-/t16-,21+,23-,24-,25-,26-,27-,28-,31-,32+/m0/s1.

What are the key properties of [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate?

[(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate has a molecular weight of 552.66 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,2'S,3R,3aS,4S,4'S,6Z,8'R,10E,11aS,12'R,15'S)-4-hydroxy-6-(hydroxymethyl)-2',10,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate is sourced from PubChem (CID 73353798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).