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

C27H56O4Si3 — CID 71178185

IUPACcis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
SMILESCC(C)(C[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)/C1=C\CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C27H56O4Si3/c1-25(2,3)33(11,12)30-17-15-16-23-21(20-27(7,8)32(9,10)29)18-22(28)19-24(23)31-34(13,14)26(4,5)6/h16,21,24,29H,15,17-20H2,1-14H3/b23-16-/t21-,24+/m0/s1
InChIKeyJFYJCTSXBVPSML-KNLUSXSHSA-N
MW529.00 g/mol
LogP8.06
Rot. Bonds9

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

cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one (PubChem CID 71178185) has the molecular formula C27H56O4Si3 and a molecular weight of 529.00 g/mol. Its IUPAC name is cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
PubChem CID71178185
Molecular FormulaC27H56O4Si3
Molecular Weight529.00 g/mol
Exact Mass528.35
IUPAC Namecis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
SMILESCC(C)(C[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)/C1=C\CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O
InChIInChI=1S/C27H56O4Si3/c1-25(2,3)33(11,12)30-17-15-16-23-21(20-27(7,8)32(9,10)29)18-22(28)19-24(23)31-34(13,14)26(4,5)6/h16,21,24,29H,15,17-20H2,1-14H3/b23-16-/t21-,24+/m0/s1
InChIKeyJFYJCTSXBVPSML-KNLUSXSHSA-N
XLogP8.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 58.06
H-Bond Donors ≤ 51
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,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The IUPAC name of cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one (CID 71178185) is cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one.
What is the SMILES notation for cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The canonical SMILES for cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one is CC(C)(C[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)/C1=C\CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)O.
What is the InChIKey of cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The InChIKey is JFYJCTSXBVPSML-KNLUSXSHSA-N. The full InChI is InChI=1S/C27H56O4Si3/c1-25(2,3)33(11,12)30-17-15-16-23-21(20-27(7,8)32(9,10)29)18-22(28)19-24(23)31-34(13,14)26(4,5)6/h16,21,24,29H,15,17-20H2,1-14H3/b23-16-/t21-,24+/m0/s1.
What are the key properties of cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one has a molecular weight of 529.00 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4Z,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one is sourced from PubChem (CID 71178185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).