[12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate

C32H40O9 — CID 163069508

About [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate

[12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate (PubChem CID 163069508) has the molecular formula C32H40O9 and a molecular weight of 568.66 g/mol. Its IUPAC name is [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate.

Molecular Properties

• Compound Name: [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
• PubChem CID: 163069508
• Molecular Formula: C32H40O9
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
• SMILES: CC(=O)OC1CC(OC(C)=O)C2(C)C3C(OCC13C)C(OC(C)=O)C1(C)C3=C(C)C(c4ccoc4)CC3OC=CC12
• InChI: InChI=1S/C32H40O9/c1-16-21(20-8-10-36-14-20)12-22-26(16)32(7)23(9-11-37-22)31(6)25(40-18(3)34)13-24(39-17(2)33)30(5)15-38-27(28(30)31)29(32)41-19(4)35/h8-11,14,21-25,27-29H,12-13,15H2,1-7H3
• InChIKey: FTQSJGXLTBQJMZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	4.86
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?

The IUPAC name of [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate (CID 163069508) is [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate.

What is the SMILES notation for [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?

The canonical SMILES for [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate is CC(=O)OC1CC(OC(C)=O)C2(C)C3C(OCC13C)C(OC(C)=O)C1(C)C3=C(C)C(c4ccoc4)CC3OC=CC12.

What is the InChIKey of [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?

The InChIKey is FTQSJGXLTBQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O9/c1-16-21(20-8-10-36-14-20)12-22-26(16)32(7)23(9-11-37-22)31(6)25(40-18(3)34)13-24(39-17(2)33)30(5)15-38-27(28(30)31)29(32)41-19(4)35/h8-11,14,21-25,27-29H,12-13,15H2,1-7H3.

What are the key properties of [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?

[12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate has a molecular weight of 568.66 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate is sourced from PubChem (CID 163069508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).