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

C22H42O5Si2 — CID 54313452

IUPACmethyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate
SMILESC=C1C(=CC(=O)OC)CC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si2/c1-15-16(14-18(23)25-8)13-17(26-28(9,10)21(2,3)4)19(24)20(15)27-29(11,12)22(5,6)7/h14,17,19-20,24H,1,13H2,2-12H3
InChIKeySMMPEWYRMNAWLR-UHFFFAOYSA-N
MW442.75 g/mol
LogP5.19
Rot. Bonds5

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

methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate (PubChem CID 54313452) has the molecular formula C22H42O5Si2 and a molecular weight of 442.75 g/mol. Its IUPAC name is methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate
PubChem CID54313452
Molecular FormulaC22H42O5Si2
Molecular Weight442.75 g/mol
Exact Mass442.26
IUPAC Namemethyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate
SMILESC=C1C(=CC(=O)OC)CC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si2/c1-15-16(14-18(23)25-8)13-17(26-28(9,10)21(2,3)4)19(24)20(15)27-29(11,12)22(5,6)7/h14,17,19-20,24H,1,13H2,2-12H3
InChIKeySMMPEWYRMNAWLR-UHFFFAOYSA-N
XLogP5.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.75
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate
CID 173270962
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
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-ethylcyclohexylidene]acetate
CID 71605773
methyl 2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]acetate
CID 66750406
ethyl (2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 11080703
2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-4-(2-hydroxyethylidene)-3-methylidenecyclohexan-1-ol
CID 54396942
tert-butyl-[(1R,2R,3R,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-(3-fluoropropyl)-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11764756
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one;3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one;tetramethylsilane
CID 91070116
[(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate
CID 101109253
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate?
The IUPAC name of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate (CID 54313452) is methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate?
The canonical SMILES for methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate is C=C1C(=CC(=O)OC)CC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate?
The InChIKey is SMMPEWYRMNAWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5Si2/c1-15-16(14-18(23)25-8)13-17(26-28(9,10)21(2,3)4)19(24)20(15)27-29(11,12)22(5,6)7/h14,17,19-20,24H,1,13H2,2-12H3.
What are the key properties of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate?
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate has a molecular weight of 442.75 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 54313452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).