methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate

C26H50O6Si2 — CID 11511880

About methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate

methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate (PubChem CID 11511880) has the molecular formula C26H50O6Si2 and a molecular weight of 514.85 g/mol. Its IUPAC name is methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate
• PubChem CID: 11511880
• Molecular Formula: C26H50O6Si2
• Molecular Weight: 514.85 g/mol
• Exact Mass: 514.31
• IUPAC Name: methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate
• SMILES: COCOCCC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CC(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H50O6Si2/c1-25(2,3)33(9,10)31-22-16-20(18-24(27)29-8)17-23(32-34(11,12)26(4,5)6)21(22)14-13-15-30-19-28-7/h14,18,22-23H,13,15-17,19H2,1-12H3/b20-18-,21-14+/t22-,23-/m1/s1
• InChIKey: NQTFEWOCIPKCGC-FGSYSCJISA-N
• XLogP: 6.60
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.85
LogP ≤ 5	6.60
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate?

The IUPAC name of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate (CID 11511880) is methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate.

What is the SMILES notation for methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate?

The canonical SMILES for methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate is COCOCCC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CC(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate?

The InChIKey is NQTFEWOCIPKCGC-FGSYSCJISA-N. The full InChI is InChI=1S/C26H50O6Si2/c1-25(2,3)33(9,10)31-22-16-20(18-24(27)29-8)17-23(32-34(11,12)26(4,5)6)21(22)14-13-15-30-19-28-7/h14,18,22-23H,13,15-17,19H2,1-12H3/b20-18-,21-14+/t22-,23-/m1/s1.

What are the key properties of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate?

methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate has a molecular weight of 514.85 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]acetate is sourced from PubChem (CID 11511880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).