cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one

C21H42O4Si2 — CID 71168205

IUPACcis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
SMILESCC(C)(C[C@@H]1CC(=O)C[C@@H](O)C1=CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)27(8,9)25-12-10-11-18-16(13-17(22)14-19(18)23)15-21(4,5)26(6,7)24/h11,16,19,23-24H,10,12-15H2,1-9H3/t16-,19+/m0/s1
InChIKeyLRSKYDAFZPCCIU-QFBILLFUSA-N
MW414.74 g/mol
LogP5.03
Rot. Bonds7

About cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one

cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one (PubChem CID 71168205) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
PubChem CID71168205
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Namecis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
SMILESCC(C)(C[C@@H]1CC(=O)C[C@@H](O)C1=CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)27(8,9)25-12-10-11-18-16(13-17(22)14-19(18)23)15-21(4,5)26(6,7)24/h11,16,19,23-24H,10,12-15H2,1-9H3/t16-,19+/m0/s1
InChIKeyLRSKYDAFZPCCIU-QFBILLFUSA-N
XLogP5.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The IUPAC name of cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one (CID 71168205) is cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one.
What is the SMILES notation for cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The canonical SMILES for cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one is CC(C)(C[C@@H]1CC(=O)C[C@@H](O)C1=CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O.
What is the InChIKey of cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The InChIKey is LRSKYDAFZPCCIU-QFBILLFUSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-20(2,3)27(8,9)25-12-10-11-18-16(13-17(22)14-19(18)23)15-21(4,5)26(6,7)24/h11,16,19,23-24H,10,12-15H2,1-9H3/t16-,19+/m0/s1.
What are the key properties of cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one has a molecular weight of 414.74 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one is sourced from PubChem (CID 71168205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).