trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one

C15H28O4Si — CID 71010826

IUPACtrans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC=C1[C@H](O)CC(=O)C[C@H]1O
InChIInChI=1S/C15H28O4Si/c1-15(2,3)20(4,5)19-8-6-7-12-13(17)9-11(16)10-14(12)18/h7,13-14,17-18H,6,8-10H2,1-5H3/t13-,14-/m1/s1
InChIKeyUHOWBJMWHLTREP-ZIAGYGMSSA-N
MW300.47 g/mol
LogP2.41
Rot. Bonds4

About trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one

trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one (PubChem CID 71010826) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one
PubChem CID71010826
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Nametrans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC=C1[C@H](O)CC(=O)C[C@H]1O
InChIInChI=1S/C15H28O4Si/c1-15(2,3)20(4,5)19-8-6-7-12-13(17)9-11(16)10-14(12)18/h7,13-14,17-18H,6,8-10H2,1-5H3/t13-,14-/m1/s1
InChIKeyUHOWBJMWHLTREP-ZIAGYGMSSA-N
XLogP2.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.41
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 trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one (CID 71010826) is trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one is CC(C)(C)[Si](C)(C)OCCC=C1[C@H](O)CC(=O)C[C@H]1O.
What is the InChIKey of trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one?
The InChIKey is UHOWBJMWHLTREP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-15(2,3)20(4,5)19-8-6-7-12-13(17)9-11(16)10-14(12)18/h7,13-14,17-18H,6,8-10H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one?
trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one has a molecular weight of 300.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3,5-dihydroxycyclohexan-1-one is sourced from PubChem (CID 71010826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).