methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate

C28H36O6 — CID 163099337

About methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate

methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate (PubChem CID 163099337) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
• PubChem CID: 163099337
• Molecular Formula: C28H36O6
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.25
• IUPAC Name: methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
• SMILES: C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13CC1CC2(C)C(CC(=O)OC)C(C)(C)C1=O
• InChI: InChI=1S/C28H36O6/c1-16-19-7-9-27(5)24(17-8-10-33-15-17)34-22(30)14-28(16,27)13-18-12-26(19,4)20(11-21(29)32-6)25(2,3)23(18)31/h8,10,15,18-20,24H,1,7,9,11-14H2,2-6H3
• InChIKey: GIYOCRCZXRGSAB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 82.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate?

The IUPAC name of methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate (CID 163099337) is methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate.

What is the SMILES notation for methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate?

The canonical SMILES for methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate is C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13CC1CC2(C)C(CC(=O)OC)C(C)(C)C1=O.

What is the InChIKey of methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate?

The InChIKey is GIYOCRCZXRGSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-16-19-7-9-27(5)24(17-8-10-33-15-17)34-22(30)14-28(16,27)13-18-12-26(19,4)20(11-21(29)32-6)25(2,3)23(18)31/h8,10,15,18-20,24H,1,7,9,11-14H2,2-6H3.

What are the key properties of methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate?

methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate has a molecular weight of 468.59 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate is sourced from PubChem (CID 163099337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).