[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate

C31H38O8 — CID 163060663

About [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate

[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate (PubChem CID 163060663) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate
• PubChem CID: 163060663
• Molecular Formula: C31H38O8
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.26
• IUPAC Name: [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C2=O)C(CC(=O)OC)C1(C)C
• InChI: InChI=1S/C31H38O8/c1-7-16(2)29(35)39-28-20-12-19-18(25(26(20)34)22(30(28,3)4)14-23(32)36-6)8-10-31(5)21(19)13-24(33)38-27(31)17-9-11-37-15-17/h7,9,11,15,18,20,22,25,27-28H,8,10,12-14H2,1-6H3
• InChIKey: XIFSDSRASWJFOZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 109.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate?

The IUPAC name of [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate (CID 163060663) is [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate?

The canonical SMILES for [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C2=O)C(CC(=O)OC)C1(C)C.

What is the InChIKey of [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate?

The InChIKey is XIFSDSRASWJFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O8/c1-7-16(2)29(35)39-28-20-12-19-18(25(26(20)34)22(30(28,3)4)14-23(32)36-6)8-10-31(5)21(19)13-24(33)38-27(31)17-9-11-37-15-17/h7,9,11,15,18,20,22,25,27-28H,8,10,12-14H2,1-6H3.

What are the key properties of [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate?

[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate has a molecular weight of 538.64 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163060663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).