trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate

C20H42O6Si2 — CID 11797118

IUPACtrans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H42O6Si2/c1-18(2,3)27(8,9)25-14-12-20(23,17(22)24-7)13-15(16(14)21)26-28(10,11)19(4,5)6/h14-16,21,23H,12-13H2,1-11H3/t14-,15-,16?,20?/m1/s1
InChIKeyDBNMGEIRSATOJZ-SSWGIJEZSA-N
MW434.72 g/mol
LogP3.83
Rot. Bonds5

About trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate

trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate (PubChem CID 11797118) has the molecular formula C20H42O6Si2 and a molecular weight of 434.72 g/mol. Its IUPAC name is trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
PubChem CID11797118
Molecular FormulaC20H42O6Si2
Molecular Weight434.72 g/mol
Exact Mass434.25
IUPAC Nametrans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H42O6Si2/c1-18(2,3)27(8,9)25-14-12-20(23,17(22)24-7)13-15(16(14)21)26-28(10,11)19(4,5)6/h14-16,21,23H,12-13H2,1-11H3/t14-,15-,16?,20?/m1/s1
InChIKeyDBNMGEIRSATOJZ-SSWGIJEZSA-N
XLogP3.83
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate (CID 11797118) is trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate is COC(=O)C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate?
The InChIKey is DBNMGEIRSATOJZ-SSWGIJEZSA-N. The full InChI is InChI=1S/C20H42O6Si2/c1-18(2,3)27(8,9)25-14-12-20(23,17(22)24-7)13-15(16(14)21)26-28(10,11)19(4,5)6/h14-16,21,23H,12-13H2,1-11H3/t14-,15-,16?,20?/m1/s1.
What are the key properties of trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate?
trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate has a molecular weight of 434.72 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11797118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).