(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one

C26H54O4Si3 — CID 91867063

IUPAC(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C1/C(O[Si](C)(C)C(C)(C)C)CC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-17-16-21-22(29-32(12,13)25(4,5)6)18-20(27)19-23(21)30-33(14,15)26(7,8)9/h16,22-23H,17-19H2,1-15H3/b21-16-/t22?,23-/m0/s1
InChIKeyQIPOMEGWJANYLJ-MIHNPNKYSA-N
MW514.97 g/mol
LogP8.08
Rot. Bonds7

About (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one

(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one (PubChem CID 91867063) has the molecular formula C26H54O4Si3 and a molecular weight of 514.97 g/mol. Its IUPAC name is (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one
PubChem CID91867063
Molecular FormulaC26H54O4Si3
Molecular Weight514.97 g/mol
Exact Mass514.33
IUPAC Name(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C1/C(O[Si](C)(C)C(C)(C)C)CC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-17-16-21-22(29-32(12,13)25(4,5)6)18-20(27)19-23(21)30-33(14,15)26(7,8)9/h16,22-23H,17-19H2,1-15H3/b21-16-/t22?,23-/m0/s1
InChIKeyQIPOMEGWJANYLJ-MIHNPNKYSA-N
XLogP8.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 58.08
H-Bond Donors ≤ 50
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 (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
The IUPAC name of (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one (CID 91867063) is (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one.
What is the SMILES notation for (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
The canonical SMILES for (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OC/C=C1/C(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 (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
The InChIKey is QIPOMEGWJANYLJ-MIHNPNKYSA-N. The full InChI is InChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-17-16-21-22(29-32(12,13)25(4,5)6)18-20(27)19-23(21)30-33(14,15)26(7,8)9/h16,22-23H,17-19H2,1-15H3/b21-16-/t22?,23-/m0/s1.
What are the key properties of (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one has a molecular weight of 514.97 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one is sourced from PubChem (CID 91867063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).