methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate

C22H42O4Si2 — CID 10071149

About methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate

methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate (PubChem CID 10071149) has the molecular formula C22H42O4Si2 and a molecular weight of 426.75 g/mol. Its IUPAC name is methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
• PubChem CID: 10071149
• Molecular Formula: C22H42O4Si2
• Molecular Weight: 426.75 g/mol
• Exact Mass: 426.26
• IUPAC Name: methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
• SMILES: C=C1/C(=C\C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42O4Si2/c1-16-17(14-20(23)24-8)13-18(25-27(9,10)21(2,3)4)15-19(16)26-28(11,12)22(5,6)7/h14,18-19H,1,13,15H2,2-12H3/b17-14-/t18-,19+/m1/s1
• InChIKey: NRFMPIHOIWJPLB-HICHHZPXSA-N
• XLogP: 6.22
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.75
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate (CID 10071149) is methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate is C=C1/C(=C\C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate?

The InChIKey is NRFMPIHOIWJPLB-HICHHZPXSA-N. The full InChI is InChI=1S/C22H42O4Si2/c1-16-17(14-20(23)24-8)13-18(25-27(9,10)21(2,3)4)15-19(16)26-28(11,12)22(5,6)7/h14,18-19H,1,13,15H2,2-12H3/b17-14-/t18-,19+/m1/s1.

What are the key properties of methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate?

methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate has a molecular weight of 426.75 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 10071149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).