[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

C30H36O9 — CID 162855006

About [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate (PubChem CID 162855006) has the molecular formula C30H36O9 and a molecular weight of 540.61 g/mol. Its IUPAC name is [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate.

Molecular Properties

• Compound Name: [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
• PubChem CID: 162855006
• Molecular Formula: C30H36O9
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.24
• IUPAC Name: [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
• SMILES: CC(=O)OC1CC2C3(C)C=CC(=O)C(C)(C)C3CC(OC(C)=O)C2(C)C23OC2C(=O)OC(c2ccoc2)C13C
• InChI: InChI=1S/C30H36O9/c1-15(31)36-21-12-18-26(3,4)20(33)8-10-27(18,5)19-13-22(37-16(2)32)29(7)23(17-9-11-35-14-17)38-25(34)24-30(29,39-24)28(19,21)6/h8-11,14,18-19,21-24H,12-13H2,1-7H3
• InChIKey: HDNIIFVZTZLLOY-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 121.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?

The IUPAC name of [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate (CID 162855006) is [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate.

What is the SMILES notation for [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?

The canonical SMILES for [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate is CC(=O)OC1CC2C3(C)C=CC(=O)C(C)(C)C3CC(OC(C)=O)C2(C)C23OC2C(=O)OC(c2ccoc2)C13C.

What is the InChIKey of [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?

The InChIKey is HDNIIFVZTZLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O9/c1-15(31)36-21-12-18-26(3,4)20(33)8-10-27(18,5)19-13-22(37-16(2)32)29(7)23(17-9-11-35-14-17)38-25(34)24-30(29,39-24)28(19,21)6/h8-11,14,18-19,21-24H,12-13H2,1-7H3.

What are the key properties of [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?

[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate has a molecular weight of 540.61 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate is sourced from PubChem (CID 162855006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).