trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate

C20H42O5Si2 — CID 11825917

IUPACtrans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H42O5Si2/c1-18(2,3)26(8,9)24-15-12-16(25-27(10,11)19(4,5)6)14-20(22,13-15)17(21)23-7/h15-16,22H,12-14H2,1-11H3/t15-,16-/m0/s1
InChIKeyWNYWWPLFOPIFQS-HOTGVXAUSA-N
MW418.72 g/mol
LogP4.86
Rot. Bonds5

About trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate

trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate (PubChem CID 11825917) has the molecular formula C20H42O5Si2 and a molecular weight of 418.72 g/mol. Its IUPAC name is trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate
PubChem CID11825917
Molecular FormulaC20H42O5Si2
Molecular Weight418.72 g/mol
Exact Mass418.26
IUPAC Nametrans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H42O5Si2/c1-18(2,3)26(8,9)24-15-12-16(25-27(10,11)19(4,5)6)14-20(22,13-15)17(21)23-7/h15-16,22H,12-14H2,1-11H3/t15-,16-/m0/s1
InChIKeyWNYWWPLFOPIFQS-HOTGVXAUSA-N
XLogP4.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate (CID 11825917) is trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate is COC(=O)C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate?
The InChIKey is WNYWWPLFOPIFQS-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H42O5Si2/c1-18(2,3)26(8,9)24-15-12-16(25-27(10,11)19(4,5)6)14-20(22,13-15)17(21)23-7/h15-16,22H,12-14H2,1-11H3/t15-,16-/m0/s1.
What are the key properties of trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate?
trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate has a molecular weight of 418.72 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11825917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).