[6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate

C32H40O9 — CID 163116319

About [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate

[6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate (PubChem CID 163116319) has the molecular formula C32H40O9 and a molecular weight of 568.66 g/mol. Its IUPAC name is [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate
• PubChem CID: 163116319
• Molecular Formula: C32H40O9
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1C2C=C3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C3(C)C(CC(=O)OC)C1(C)COC23O
• InChI: InChI=1S/C32H40O9/c1-7-17(2)28(35)41-27-22-12-19-20(31(5)23(14-24(33)37-6)30(27,4)16-39-32(22,31)36)8-10-29(3)21(19)13-25(34)40-26(29)18-9-11-38-15-18/h7,9,11-12,15,20-23,26-27,36H,8,10,13-14,16H2,1-6H3
• InChIKey: ZRGBNNZBDYBYPC-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 121.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate?

The IUPAC name of [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate (CID 163116319) is [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate?

The canonical SMILES for [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2C=C3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C3(C)C(CC(=O)OC)C1(C)COC23O.

What is the InChIKey of [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate?

The InChIKey is ZRGBNNZBDYBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O9/c1-7-17(2)28(35)41-27-22-12-19-20(31(5)23(14-24(33)37-6)30(27,4)16-39-32(22,31)36)8-10-29(3)21(19)13-25(34)40-26(29)18-9-11-38-15-18/h7,9,11-12,15,20-23,26-27,36H,8,10,13-14,16H2,1-6H3.

What are the key properties of [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate?

[6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate has a molecular weight of 568.66 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163116319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).