methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate

C43H82O8Si3 — CID 11614801

About methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate

methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate (PubChem CID 11614801) has the molecular formula C43H82O8Si3 and a molecular weight of 811.38 g/mol. Its IUPAC name is methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate
• PubChem CID: 11614801
• Molecular Formula: C43H82O8Si3
• Molecular Weight: 811.38 g/mol
• Exact Mass: 810.53
• IUPAC Name: methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate
• SMILES: COC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](C/C=C/C[C@H](OC(C)=O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C43H82O8Si3/c1-30(29-33(4)40(45)46-15)28-32(3)37(51-54(20,21)43(12,13)14)39-38(49-39)36(50-53(18,19)42(9,10)11)25-23-22-24-35(48-34(5)44)31(2)26-27-47-52(16,17)41(6,7)8/h22-23,28-29,31-32,35-39H,24-27H2,1-21H3/b23-22+,30-28+,33-29+/t31-,32+,35-,36+,37-,38-,39-/m0/s1
• InChIKey: QDSUBWGYRHEDNV-PGOZLYIFSA-N
• XLogP: 11.55
• TPSA: 92.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.38
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate?

The IUPAC name of methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate (CID 11614801) is methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate?

The canonical SMILES for methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate is COC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[C@@H](C/C=C/C[C@H](OC(C)=O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate?

The InChIKey is QDSUBWGYRHEDNV-PGOZLYIFSA-N. The full InChI is InChI=1S/C43H82O8Si3/c1-30(29-33(4)40(45)46-15)28-32(3)37(51-54(20,21)43(12,13)14)39-38(49-39)36(50-53(18,19)42(9,10)11)25-23-22-24-35(48-34(5)44)31(2)26-27-47-52(16,17)41(6,7)8/h22-23,28-29,31-32,35-39H,24-27H2,1-21H3/b23-22+,30-28+,33-29+/t31-,32+,35-,36+,37-,38-,39-/m0/s1.

What are the key properties of methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate?

methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate has a molecular weight of 811.38 g/mol, XLogP of 11.55, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6R,7S)-7-[(2R,3R)-3-[(E,1R,6S,7S)-6-acetyloxy-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methylnon-3-enyl]oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-2,4-dienoate is sourced from PubChem (CID 11614801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).