trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol

C21H44O4Si2 — CID 58673046

IUPACtrans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol
SMILESCC1(O)[C@H](O[Si](C)(C)C(C)(C)C)CC(=CCO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-19(2,3)26(8,9)24-17-14-16(12-13-22)15-18(21(17,7)23)25-27(10,11)20(4,5)6/h12,17-18,22-23H,13-15H2,1-11H3/b16-12-/t17-,18-,21?/m1/s1
InChIKeyWHOLAZOSTVMNBW-RVVDQMKJSA-N
MW416.75 g/mol
LogP5.23
Rot. Bonds5

About trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol

trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol (PubChem CID 58673046) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol
PubChem CID58673046
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Nametrans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol
SMILESCC1(O)[C@H](O[Si](C)(C)C(C)(C)C)CC(=CCO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-19(2,3)26(8,9)24-17-14-16(12-13-22)15-18(21(17,7)23)25-27(10,11)20(4,5)6/h12,17-18,22-23H,13-15H2,1-11H3/b16-12-/t17-,18-,21?/m1/s1
InChIKeyWHOLAZOSTVMNBW-RVVDQMKJSA-N
XLogP5.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol?
The IUPAC name of trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol (CID 58673046) is trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol.
What is the SMILES notation for trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol?
The canonical SMILES for trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol is CC1(O)[C@H](O[Si](C)(C)C(C)(C)C)CC(=CCO)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol?
The InChIKey is WHOLAZOSTVMNBW-RVVDQMKJSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-19(2,3)26(8,9)24-17-14-16(12-13-22)15-18(21(17,7)23)25-27(10,11)20(4,5)6/h12,17-18,22-23H,13-15H2,1-11H3/b16-12-/t17-,18-,21?/m1/s1.
What are the key properties of trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol?
trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol has a molecular weight of 416.75 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol is sourced from PubChem (CID 58673046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).