trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one

C19H38O3Si2 — CID 10833001

IUPACtrans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O3Si2/c1-14-16(20)12-15(21-23(8,9)18(2,3)4)13-17(14)22-24(10,11)19(5,6)7/h15,17H,1,12-13H2,2-11H3/t15-,17+/m1/s1
InChIKeyHMIPXZOWGMCFDW-WBVHZDCISA-N
MW370.68 g/mol
LogP5.69
Rot. Bonds4

About trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one

trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one (PubChem CID 10833001) has the molecular formula C19H38O3Si2 and a molecular weight of 370.68 g/mol. Its IUPAC name is trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one
PubChem CID10833001
Molecular FormulaC19H38O3Si2
Molecular Weight370.68 g/mol
Exact Mass370.24
IUPAC Nametrans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O3Si2/c1-14-16(20)12-15(21-23(8,9)18(2,3)4)13-17(14)22-24(10,11)19(5,6)7/h15,17H,1,12-13H2,2-11H3/t15-,17+/m1/s1
InChIKeyHMIPXZOWGMCFDW-WBVHZDCISA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one (CID 10833001) is trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one?
The InChIKey is HMIPXZOWGMCFDW-WBVHZDCISA-N. The full InChI is InChI=1S/C19H38O3Si2/c1-14-16(20)12-15(21-23(8,9)18(2,3)4)13-17(14)22-24(10,11)19(5,6)7/h15,17H,1,12-13H2,2-11H3/t15-,17+/m1/s1.
What are the key properties of trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one?
trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one has a molecular weight of 370.68 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexan-1-one is sourced from PubChem (CID 10833001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).