trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one

C16H30O3Si — CID 90811888

IUPACtrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one
SMILESCCCC=C1[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-7-8-9-13-14(18)10-12(17)11-15(13)19-20(5,6)16(2,3)4/h9,14-15,18H,7-8,10-11H2,1-6H3/t14-,15-/m1/s1
InChIKeyONRZJOJDRZOTHY-HUUCEWRRSA-N
MW298.50 g/mol
LogP3.83
Rot. Bonds4

About trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one

trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one (PubChem CID 90811888) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one
PubChem CID90811888
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Nametrans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one
SMILESCCCC=C1[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-7-8-9-13-14(18)10-12(17)11-15(13)19-20(5,6)16(2,3)4/h9,14-15,18H,7-8,10-11H2,1-6H3/t14-,15-/m1/s1
InChIKeyONRZJOJDRZOTHY-HUUCEWRRSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one (CID 90811888) is trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one is CCCC=C1[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one?
The InChIKey is ONRZJOJDRZOTHY-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-7-8-9-13-14(18)10-12(17)11-15(13)19-20(5,6)16(2,3)4/h9,14-15,18H,7-8,10-11H2,1-6H3/t14-,15-/m1/s1.
What are the key properties of trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one?
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one has a molecular weight of 298.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-5-hydroxycyclohexan-1-one is sourced from PubChem (CID 90811888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).