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

C23H46O4Si2 — CID 71605773

IUPACmethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
SMILESCCC1[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
InChIInChI=1S/C23H46O4Si2/c1-13-18-19(26-28(9,10)22(2,3)4)14-17(16-21(24)25-8)15-20(18)27-29(11,12)23(5,6)7/h16,18-20H,13-15H2,1-12H3/b17-16-/t18?,19-,20-/m1/s1
InChIKeySNFPUDAWPICZPN-ZBQGBOOASA-N
MW442.79 g/mol
LogP6.69
Rot. Bonds6

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

methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate (PubChem CID 71605773) has the molecular formula C23H46O4Si2 and a molecular weight of 442.79 g/mol. Its IUPAC name is methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
PubChem CID71605773
Molecular FormulaC23H46O4Si2
Molecular Weight442.79 g/mol
Exact Mass442.29
IUPAC Namemethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
SMILESCCC1[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
InChIInChI=1S/C23H46O4Si2/c1-13-18-19(26-28(9,10)22(2,3)4)14-17(16-21(24)25-8)15-20(18)27-29(11,12)23(5,6)7/h16,18-20H,13-15H2,1-12H3/b17-16-/t18?,19-,20-/m1/s1
InChIKeySNFPUDAWPICZPN-ZBQGBOOASA-N
XLogP6.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexylidene]acetate
CID 11409489
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
methyl 2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]acetate
CID 66750406
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate
CID 54313452
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
CID 68542742
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658
methyl (2Z)-2-[(6R)-6-[(1R,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-ylcyclopentyl]oxan-3-ylidene]acetate
CID 10715671
ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate
CID 67216895
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
ethyl 4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]butanoate
CID 101036975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate?
The IUPAC name of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate (CID 71605773) is methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate?
The canonical SMILES for methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate is CCC1[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-ethylcyclohexylidene]acetate?
The InChIKey is SNFPUDAWPICZPN-ZBQGBOOASA-N. The full InChI is InChI=1S/C23H46O4Si2/c1-13-18-19(26-28(9,10)22(2,3)4)14-17(16-21(24)25-8)15-20(18)27-29(11,12)23(5,6)7/h16,18-20H,13-15H2,1-12H3/b17-16-/t18?,19-,20-/m1/s1.
What are the key properties of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate?
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate has a molecular weight of 442.79 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-ethylcyclohexylidene]acetate is sourced from PubChem (CID 71605773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).