methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate

C27H50O5Si — CID 10028225

About methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate

methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate (PubChem CID 10028225) has the molecular formula C27H50O5Si and a molecular weight of 482.78 g/mol. Its IUPAC name is methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate.

Molecular Properties

• Compound Name: methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate
• PubChem CID: 10028225
• Molecular Formula: C27H50O5Si
• Molecular Weight: 482.78 g/mol
• Exact Mass: 482.34
• IUPAC Name: methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate
• SMILES: C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)[C@H](C)C(=O)OC
• InChI: InChI=1S/C27H50O5Si/c1-14-18(3)25(32-33(12,13)27(8,9)10)21(6)23(28)19(4)15-17(2)16-20(5)24(29)22(7)26(30)31-11/h15,19-22,24-25,29H,3,14,16H2,1-2,4-13H3/b17-15+/t19-,20+,21-,22+,24+,25-/m1/s1
• InChIKey: CCGZAMZSRDNFQW-JZUJFJQLSA-N
• XLogP: 6.33
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.78
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate?

The IUPAC name of methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate (CID 10028225) is methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate.

What is the SMILES notation for methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate?

The canonical SMILES for methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)[C@H](C)C(=O)OC.

What is the InChIKey of methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate?

The InChIKey is CCGZAMZSRDNFQW-JZUJFJQLSA-N. The full InChI is InChI=1S/C27H50O5Si/c1-14-18(3)25(32-33(12,13)27(8,9)10)21(6)23(28)19(4)15-17(2)16-20(5)24(29)22(7)26(30)31-11/h15,19-22,24-25,29H,3,14,16H2,1-2,4-13H3/b17-15+/t19-,20+,21-,22+,24+,25-/m1/s1.

What are the key properties of methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate?

methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate has a molecular weight of 482.78 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoate is sourced from PubChem (CID 10028225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).