2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde

C17H32O2Si — CID 10851487

IUPAC2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O2Si/c1-13-11-14(19-20(7,8)16(2,3)4)12-17(5,6)15(13)9-10-18/h10,14H,9,11-12H2,1-8H3/t14-/m0/s1
InChIKeyNLUUVBJSSGRSHJ-AWEZNQCLSA-N
MW296.53 g/mol
LogP5.10
Rot. Bonds4

About 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde

2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde (PubChem CID 10851487) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
PubChem CID10851487
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O2Si/c1-13-11-14(19-20(7,8)16(2,3)4)12-17(5,6)15(13)9-10-18/h10,14H,9,11-12H2,1-8H3/t14-/m0/s1
InChIKeyNLUUVBJSSGRSHJ-AWEZNQCLSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The IUPAC name of 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde (CID 10851487) is 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The canonical SMILES for 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde is CC1=C(CC=O)C(C)(C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The InChIKey is NLUUVBJSSGRSHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-13-11-14(19-20(7,8)16(2,3)4)12-17(5,6)15(13)9-10-18/h10,14H,9,11-12H2,1-8H3/t14-/m0/s1.
What are the key properties of 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde has a molecular weight of 296.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde is sourced from PubChem (CID 10851487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).