[(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate

C31H36O8 — CID 163106414

About [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate

[(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate (PubChem CID 163106414) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate
• PubChem CID: 163106414
• Molecular Formula: C31H36O8
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.24
• IUPAC Name: [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)O[C@@H]1[C@@H]2C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C
• InChI: InChI=1S/C31H36O8/c1-16(2)28(35)39-27-19-12-18-20(31(6,25(19)34)22(29(27,3)4)14-23(32)36-7)8-10-30(5)21(18)13-24(33)38-26(30)17-9-11-37-15-17/h9,11-13,15,19-20,22,26-27H,1,8,10,14H2,2-7H3/t19-,20-,22+,26+,27-,30-,31-/m1/s1
• InChIKey: WITTXQPTGBKBPK-JBXABWEHSA-N
• XLogP: 5.06
• 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	536.62
LogP ≤ 5	5.06
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate?

The IUPAC name of [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate (CID 163106414) is [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate?

The canonical SMILES for [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1[C@@H]2C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C.

What is the InChIKey of [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate?

The InChIKey is WITTXQPTGBKBPK-JBXABWEHSA-N. The full InChI is InChI=1S/C31H36O8/c1-16(2)28(35)39-27-19-12-18-20(31(6,25(19)34)22(29(27,3)4)14-23(32)36-7)8-10-30(5)21(18)13-24(33)38-26(30)17-9-11-37-15-17/h9,11-13,15,19-20,22,26-27H,1,8,10,14H2,2-7H3/t19-,20-,22+,26+,27-,30-,31-/m1/s1.

What are the key properties of [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate?

[(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate has a molecular weight of 536.62 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163106414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).