Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

C₂₇H₃₆O₇ — CID 163051873

About Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate (PubChem CID 163051873) has the molecular formula C₂₇H₃₆O₇ and a molecular weight of 472.58 g/mol. Its IUPAC name is methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate.

Molecular Properties

• Compound Name: Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
• PubChem CID: 163051873
• Molecular Formula: C₂₇H₃₆O₇
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.25
• IUPAC Name: methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
• SMILES: COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O
• InChI: InChI=1S/C27H36O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,21-22,24,29-30H,6,8,10-12H2,1-5H3/t16-,17-,19+,21+,22+,24+,26-,27-/m1/s1
• InChIKey: CNSUXOYAIZBGRY-PUWSUCFKSA-N
• XLogP: 3.95
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?

The IUPAC name of Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate (CID 163051873) is methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate.

What is the SMILES notation for Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?

The canonical SMILES for Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate is COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O.

What is the InChIKey of Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?

The InChIKey is CNSUXOYAIZBGRY-PUWSUCFKSA-N. The full InChI is InChI=1S/C27H36O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,21-22,24,29-30H,6,8,10-12H2,1-5H3/t16-,17-,19+,21+,22+,24+,26-,27-/m1/s1.

What are the key properties of Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?

Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate has a molecular weight of 472.58 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate is sourced from PubChem (CID 163051873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163051873 — identifiers, structure, computed properties (public domain)

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