trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one

C23H46O5Si2 — CID 70964337

IUPACtrans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(OC2CCCCO2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C23H46O5Si2/c1-22(2,3)29(7,8)27-18-15-17(26-20-13-11-12-14-25-20)16-19(21(18)24)28-30(9,10)23(4,5)6/h17-20H,11-16H2,1-10H3/t18-,19-,20?/m1/s1
InChIKeyAAGJXMOIMAGION-LEAGNCFPSA-N
MW458.79 g/mol
LogP6.04
Rot. Bonds6

About trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one

trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one (PubChem CID 70964337) has the molecular formula C23H46O5Si2 and a molecular weight of 458.79 g/mol. Its IUPAC name is trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one
PubChem CID70964337
Molecular FormulaC23H46O5Si2
Molecular Weight458.79 g/mol
Exact Mass458.29
IUPAC Nametrans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(OC2CCCCO2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C23H46O5Si2/c1-22(2,3)29(7,8)27-18-15-17(26-20-13-11-12-14-25-20)16-19(21(18)24)28-30(9,10)23(4,5)6/h17-20H,11-16H2,1-10H3/t18-,19-,20?/m1/s1
InChIKeyAAGJXMOIMAGION-LEAGNCFPSA-N
XLogP6.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 56.04
H-Bond Donors ≤ 50
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-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one?
The IUPAC name of trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one (CID 70964337) is trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one?
The canonical SMILES for trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC(OC2CCCCO2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one?
The InChIKey is AAGJXMOIMAGION-LEAGNCFPSA-N. The full InChI is InChI=1S/C23H46O5Si2/c1-22(2,3)29(7,8)27-18-15-17(26-20-13-11-12-14-25-20)16-19(21(18)24)28-30(9,10)23(4,5)6/h17-20H,11-16H2,1-10H3/t18-,19-,20?/m1/s1.
What are the key properties of trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one?
trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one has a molecular weight of 458.79 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one is sourced from PubChem (CID 70964337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).