trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one

C12H22O2Si — CID 71394789

IUPACtrans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)CC[C@H]1O[Si](C)(C)C
InChIInChI=1S/C12H22O2Si/c1-9(2)11-8-10(13)6-7-12(11)14-15(3,4)5/h11-12H,1,6-8H2,2-5H3/t11-,12+/m0/s1
InChIKeyHRABRSWHYZYHLT-NWDGAFQWSA-N
MW226.39 g/mol
LogP3.15
Rot. Bonds3

About trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one

trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one (PubChem CID 71394789) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one
PubChem CID71394789
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Nametrans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)CC[C@H]1O[Si](C)(C)C
InChIInChI=1S/C12H22O2Si/c1-9(2)11-8-10(13)6-7-12(11)14-15(3,4)5/h11-12H,1,6-8H2,2-5H3/t11-,12+/m0/s1
InChIKeyHRABRSWHYZYHLT-NWDGAFQWSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one?
The IUPAC name of trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one (CID 71394789) is trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one.
What is the SMILES notation for trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one?
The canonical SMILES for trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one is C=C(C)[C@@H]1CC(=O)CC[C@H]1O[Si](C)(C)C.
What is the InChIKey of trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one?
The InChIKey is HRABRSWHYZYHLT-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-9(2)11-8-10(13)6-7-12(11)14-15(3,4)5/h11-12H,1,6-8H2,2-5H3/t11-,12+/m0/s1.
What are the key properties of trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one?
trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one has a molecular weight of 226.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-3-prop-1-en-2-yl-4-trimethylsilyloxycyclohexan-1-one is sourced from PubChem (CID 71394789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).