(5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one

C41H66O8Si — CID 71503695

About (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one

(5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one (PubChem CID 71503695) has the molecular formula C41H66O8Si and a molecular weight of 715.06 g/mol. Its IUPAC name is (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one.

Molecular Properties

• Compound Name: (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one
• PubChem CID: 71503695
• Molecular Formula: C41H66O8Si
• Molecular Weight: 715.06 g/mol
• Exact Mass: 714.45
• IUPAC Name: (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one
• SMILES: CC[C@@H]1OC(=O)C[C@@](O)(C/C=C/C=C(\C)[C@H]2OC(=O)CC/C=C(\C)[C@@H](C)[C@H](OCOC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C#C/C=C/[C@@H]2C)[C@H]1C
• InChI: InChI=1S/C41H66O8Si/c1-14-34-33(7)41(44,26-37(43)47-34)25-18-17-21-30(4)38-29(3)20-15-16-23-35(49-50(12,13)40(8,9)10)32(6)39(46-27-45-11)31(5)28(2)22-19-24-36(42)48-38/h15,17-18,20-22,29,31-35,38-39,44H,14,19,24-27H2,1-13H3/b18-17+,20-15+,28-22+,30-21+/t29-,31+,32+,33-,34-,35-,38-,39-,41-/m0/s1
• InChIKey: FRGUUTGXPGJVTK-DJKVNMBZSA-N
• XLogP: 8.47
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.06
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one?

The IUPAC name of (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one (CID 71503695) is (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one.

What is the SMILES notation for (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one?

The canonical SMILES for (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one is CC[C@@H]1OC(=O)C[C@@](O)(C/C=C/C=C(\C)[C@H]2OC(=O)CC/C=C(\C)[C@@H](C)[C@H](OCOC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C#C/C=C/[C@@H]2C)[C@H]1C.

What is the InChIKey of (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one?

The InChIKey is FRGUUTGXPGJVTK-DJKVNMBZSA-N. The full InChI is InChI=1S/C41H66O8Si/c1-14-34-33(7)41(44,26-37(43)47-34)25-18-17-21-30(4)38-29(3)20-15-16-23-35(49-50(12,13)40(8,9)10)32(6)39(46-27-45-11)31(5)28(2)22-19-24-36(42)48-38/h15,17-18,20-22,29,31-35,38-39,44H,14,19,24-27H2,1-13H3/b18-17+,20-15+,28-22+,30-21+/t29-,31+,32+,33-,34-,35-,38-,39-,41-/m0/s1.

What are the key properties of (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one?

(5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one has a molecular weight of 715.06 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,7R,8S,9S,10R,13Z,15S,16S)-10-[tert-butyl(dimethyl)silyl]oxy-16-[(2E,4E)-6-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,13-dien-11-yn-2-one is sourced from PubChem (CID 71503695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).