trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one

C21H42O3Si2 — CID 11177002

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one
SMILESC=CCC1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-12-13-17-18(23-25(8,9)20(2,3)4)14-16(22)15-19(17)24-26(10,11)21(5,6)7/h12,17-19H,1,13-15H2,2-11H3/t18-,19-/m1/s1
InChIKeyXURWHYVEJMEUAI-RTBURBONSA-N
MW398.74 g/mol
LogP6.32
Rot. Bonds6

About trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one (PubChem CID 11177002) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one
PubChem CID11177002
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one
SMILESC=CCC1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-12-13-17-18(23-25(8,9)20(2,3)4)14-16(22)15-19(17)24-26(10,11)21(5,6)7/h12,17-19H,1,13-15H2,2-11H3/t18-,19-/m1/s1
InChIKeyXURWHYVEJMEUAI-RTBURBONSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one (CID 11177002) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one is C=CCC1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one?
The InChIKey is XURWHYVEJMEUAI-RTBURBONSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-12-13-17-18(23-25(8,9)20(2,3)4)14-16(22)15-19(17)24-26(10,11)21(5,6)7/h12,17-19H,1,13-15H2,2-11H3/t18-,19-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one has a molecular weight of 398.74 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 11177002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).