[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate

C33H40O10 — CID 163113279

About [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate

[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate (PubChem CID 163113279) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate
• PubChem CID: 163113279
• Molecular Formula: C33H40O10
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.26
• IUPAC Name: [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1C2C=C3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(C(OC(C)=O)C(=O)OC)C1(C)C
• InChI: InChI=1S/C33H40O10/c1-16(2)29(37)43-28-20-13-19-21(9-11-32(6)22(19)14-23(35)42-27(32)18-10-12-40-15-18)33(7,26(20)36)25(31(28,4)5)24(30(38)39-8)41-17(3)34/h10,12-13,15,20-22,24-25,27-28H,1,9,11,14H2,2-8H3
• InChIKey: RWHXGCJPMSMUMM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 135.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate?

The IUPAC name of [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate (CID 163113279) is [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate?

The canonical SMILES for [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2C=C3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(C(OC(C)=O)C(=O)OC)C1(C)C.

What is the InChIKey of [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate?

The InChIKey is RWHXGCJPMSMUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O10/c1-16(2)29(37)43-28-20-13-19-21(9-11-32(6)22(19)14-23(35)42-27(32)18-10-12-40-15-18)33(7,26(20)36)25(31(28,4)5)24(30(38)39-8)41-17(3)34/h10,12-13,15,20-22,24-25,27-28H,1,9,11,14H2,2-8H3.

What are the key properties of [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate?

[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate has a molecular weight of 596.67 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163113279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).