[(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate

C32H42O8 — CID 71312543

About [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate

[(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate (PubChem CID 71312543) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
• PubChem CID: 71312543
• Molecular Formula: C32H42O8
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.29
• IUPAC Name: [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
• SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)C(c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)CC(OC(=O)C=C(C)C)[C@@]1(C)[C@@H]23
• InChI: InChI=1S/C32H42O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-10,14,19-23,27-29,33H,11-13,15H2,1-7H3/t19?,20-,21-,22-,23?,27-,28+,29-,30-,31+,32-/m1/s1
• InChIKey: BGHFPZJLGAYVQC-IUMIIWIWSA-N
• XLogP: 4.72
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate?

The IUPAC name of [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate (CID 71312543) is [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate.

What is the SMILES notation for [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate?

The canonical SMILES for [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate is COC(=O)C[C@H]1[C@]2(C)C3=C(C)C(c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)CC(OC(=O)C=C(C)C)[C@@]1(C)[C@@H]23.

What is the InChIKey of [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate?

The InChIKey is BGHFPZJLGAYVQC-IUMIIWIWSA-N. The full InChI is InChI=1S/C32H42O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-10,14,19-23,27-29,33H,11-13,15H2,1-7H3/t19?,20-,21-,22-,23?,27-,28+,29-,30-,31+,32-/m1/s1.

What are the key properties of [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate?

[(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate has a molecular weight of 554.68 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 71312543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).