trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one

C20H38O2Si — CID 71177682

IUPACtrans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one
SMILESCC(C)CC/C=C/[C@H]1CC(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O2Si/c1-16(2)10-8-9-11-17-14-19(21)13-12-18(17)15-22-23(6,7)20(3,4)5/h9,11,16-18H,8,10,12-15H2,1-7H3/b11-9+/t17-,18+/m0/s1
InChIKeyJRWYZYFEMIPBEM-QWXXHLNBSA-N
MW338.61 g/mol
LogP5.99
Rot. Bonds7

About trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one

trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one (PubChem CID 71177682) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one
PubChem CID71177682
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Nametrans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one
SMILESCC(C)CC/C=C/[C@H]1CC(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O2Si/c1-16(2)10-8-9-11-17-14-19(21)13-12-18(17)15-22-23(6,7)20(3,4)5/h9,11,16-18H,8,10,12-15H2,1-7H3/b11-9+/t17-,18+/m0/s1
InChIKeyJRWYZYFEMIPBEM-QWXXHLNBSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.99
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-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one?
The IUPAC name of trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one (CID 71177682) is trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one is CC(C)CC/C=C/[C@H]1CC(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one?
The InChIKey is JRWYZYFEMIPBEM-QWXXHLNBSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-16(2)10-8-9-11-17-14-19(21)13-12-18(17)15-22-23(6,7)20(3,4)5/h9,11,16-18H,8,10,12-15H2,1-7H3/b11-9+/t17-,18+/m0/s1.
What are the key properties of trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one?
trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one has a molecular weight of 338.61 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-5-methylhex-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 71177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).