[18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate

C30H36O8 — CID 14485930

About [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate

[18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate (PubChem CID 14485930) has the molecular formula C30H36O8 and a molecular weight of 524.61 g/mol. Its IUPAC name is [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate.

Molecular Properties

• Compound Name: [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate
• PubChem CID: 14485930
• Molecular Formula: C30H36O8
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.24
• IUPAC Name: [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate
• SMILES: CC(=O)OC1C2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)C(=O)C4OC43C2(C)C1OC(C)=O
• InChI: InChI=1S/C30H36O8/c1-15(31)36-22-23-26(3,4)19(33)9-11-27(23,5)18-8-12-28(6)20(17-10-13-35-14-17)21(34)24-30(28,38-24)29(18,7)25(22)37-16(2)32/h9-11,13-14,18,20,22-25H,8,12H2,1-7H3
• InChIKey: XPZIMHGZVQDLNZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 112.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate?

The IUPAC name of [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate (CID 14485930) is [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate.

What is the SMILES notation for [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate?

The canonical SMILES for [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate is CC(=O)OC1C2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)C(=O)C4OC43C2(C)C1OC(C)=O.

What is the InChIKey of [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate?

The InChIKey is XPZIMHGZVQDLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O8/c1-15(31)36-22-23-26(3,4)19(33)9-11-27(23,5)18-8-12-28(6)20(17-10-13-35-14-17)21(34)24-30(28,38-24)29(18,7)25(22)37-16(2)32/h9-11,13-14,18,20,22-25H,8,12H2,1-7H3.

What are the key properties of [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate?

[18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate has a molecular weight of 524.61 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate is sourced from PubChem (CID 14485930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).