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

C22H42O4Si2 — CID 10622375

IUPACmethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
SMILESC=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
InChIInChI=1S/C22H42O4Si2/c1-16-18(25-27(9,10)21(2,3)4)13-17(15-20(23)24-8)14-19(16)26-28(11,12)22(5,6)7/h15,18-19H,1,13-14H2,2-12H3/t18-,19-/m1/s1
InChIKeyJSMLYDZFNKEBLN-RTBURBONSA-N
MW426.75 g/mol
LogP6.22
Rot. Bonds5

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

methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate (PubChem CID 10622375) has the molecular formula C22H42O4Si2 and a molecular weight of 426.75 g/mol. Its IUPAC name is methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
PubChem CID10622375
Molecular FormulaC22H42O4Si2
Molecular Weight426.75 g/mol
Exact Mass426.26
IUPAC Namemethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
SMILESC=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
InChIInChI=1S/C22H42O4Si2/c1-16-18(25-27(9,10)21(2,3)4)13-17(15-20(23)24-8)14-19(16)26-28(11,12)22(5,6)7/h15,18-19H,1,13-14H2,2-12H3/t18-,19-/m1/s1
InChIKeyJSMLYDZFNKEBLN-RTBURBONSA-N
XLogP6.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]acetate
CID 66750406
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
CID 71605773
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate
CID 54313452
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 69170270
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
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
CID 68542742
2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane
CID 146028212
ethyl (2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 11080703
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylidenepyrrolidine-1,2-dicarboxylate
CID 172520808
methyl 2-(3-cyanocyclobutylidene)acetate
CID 155321008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate?
The IUPAC name of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate (CID 10622375) is methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate?
The canonical SMILES for methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate is C=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-methylidenecyclohexylidene]acetate?
The InChIKey is JSMLYDZFNKEBLN-RTBURBONSA-N. The full InChI is InChI=1S/C22H42O4Si2/c1-16-18(25-27(9,10)21(2,3)4)13-17(15-20(23)24-8)14-19(16)26-28(11,12)22(5,6)7/h15,18-19H,1,13-14H2,2-12H3/t18-,19-/m1/s1.
What are the key properties of methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate?
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-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 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 10622375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).