(Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one

C29H60O6Si2 — CID 11365023

About (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one

(Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one (PubChem CID 11365023) has the molecular formula C29H60O6Si2 and a molecular weight of 560.97 g/mol. Its IUPAC name is (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one.

Molecular Properties

• Compound Name: (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one
• PubChem CID: 11365023
• Molecular Formula: C29H60O6Si2
• Molecular Weight: 560.97 g/mol
• Exact Mass: 560.39
• IUPAC Name: (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one
• SMILES: COCCOCO[C@@H](C/C=C\CCC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C29H60O6Si2/c1-24(18-16-14-15-17-19-26(25(2)30)33-23-32-21-20-31-9)27(35-37(12,13)29(6,7)8)22-34-36(10,11)28(3,4)5/h15,17,24,26-27H,14,16,18-23H2,1-13H3/b17-15-/t24-,26-,27-/m0/s1
• InChIKey: GABUHMZIVFPLQD-YWTQENLYSA-N
• XLogP: 7.75
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.97
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one?

The IUPAC name of (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one (CID 11365023) is (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one.

What is the SMILES notation for (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one?

The canonical SMILES for (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one is COCCOCO[C@@H](C/C=C\CCC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)=O.

What is the InChIKey of (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one?

The InChIKey is GABUHMZIVFPLQD-YWTQENLYSA-N. The full InChI is InChI=1S/C29H60O6Si2/c1-24(18-16-14-15-17-19-26(25(2)30)33-23-32-21-20-31-9)27(35-37(12,13)29(6,7)8)22-34-36(10,11)28(3,4)5/h15,17,24,26-27H,14,16,18-23H2,1-13H3/b17-15-/t24-,26-,27-/m0/s1.

What are the key properties of (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one?

(Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one has a molecular weight of 560.97 g/mol, XLogP of 7.75, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one is sourced from PubChem (CID 11365023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).