methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate

C29H48O6Si — CID 10984172

About methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate

methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate (PubChem CID 10984172) has the molecular formula C29H48O6Si and a molecular weight of 520.78 g/mol. Its IUPAC name is methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate.

Molecular Properties

• Compound Name: methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate
• PubChem CID: 10984172
• Molecular Formula: C29H48O6Si
• Molecular Weight: 520.78 g/mol
• Exact Mass: 520.32
• IUPAC Name: methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate
• SMILES: C=C(/C=C/[C@H](O)[C@H](C)C(=C)C)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C(=O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H48O6Si/c1-18(2)21(5)23(30)14-13-19(3)15-25-28(34-25)26(35-36(11,12)29(7,8)9)16-20(4)22(6)24(31)17-27(32)33-10/h13-14,21-23,25-26,28,30H,1,3-4,15-17H2,2,5-12H3/b14-13+/t21-,22-,23+,25+,26+,28-/m1/s1
• InChIKey: DJMJZZYFLFWALD-DACPHOECSA-N
• XLogP: 5.93
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate?

The IUPAC name of methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate (CID 10984172) is methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate.

What is the SMILES notation for methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate?

The canonical SMILES for methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate is C=C(/C=C/[C@H](O)[C@H](C)C(=C)C)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C(=O)CC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate?

The InChIKey is DJMJZZYFLFWALD-DACPHOECSA-N. The full InChI is InChI=1S/C29H48O6Si/c1-18(2)21(5)23(30)14-13-19(3)15-25-28(34-25)26(35-36(11,12)29(7,8)9)16-20(4)22(6)24(31)17-27(32)33-10/h13-14,21-23,25-26,28,30H,1,3-4,15-17H2,2,5-12H3/b14-13+/t21-,22-,23+,25+,26+,28-/m1/s1.

What are the key properties of methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate?

methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate has a molecular weight of 520.78 g/mol, XLogP of 5.93, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate is sourced from PubChem (CID 10984172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).