(E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal

C21H40O2Si — CID 89291388

IUPAC(E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal
SMILESC[C@@H](/C=C/C1CCCCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=O
InChIInChI=1S/C21H40O2Si/c1-17(13-14-19-11-9-8-10-12-19)20(18(2)15-16-22)23-24(6,7)21(3,4)5/h13-14,16-20H,8-12,15H2,1-7H3/b14-13+/t17-,18-,20+/m0/s1
InChIKeyWPGTUGWXKIETBL-VHRLYWSPSA-N
MW352.64 g/mol
LogP6.37
Rot. Bonds8

About (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal

(E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal (PubChem CID 89291388) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal.

Molecular Properties

Compound Name(E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal
PubChem CID89291388
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal
SMILESC[C@@H](/C=C/C1CCCCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=O
InChIInChI=1S/C21H40O2Si/c1-17(13-14-19-11-9-8-10-12-19)20(18(2)15-16-22)23-24(6,7)21(3,4)5/h13-14,16-20H,8-12,15H2,1-7H3/b14-13+/t17-,18-,20+/m0/s1
InChIKeyWPGTUGWXKIETBL-VHRLYWSPSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.37
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 (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal?
The IUPAC name of (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal (CID 89291388) is (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal.
What is the SMILES notation for (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal?
The canonical SMILES for (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal is C[C@@H](/C=C/C1CCCCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=O.
What is the InChIKey of (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal?
The InChIKey is WPGTUGWXKIETBL-VHRLYWSPSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-17(13-14-19-11-9-8-10-12-19)20(18(2)15-16-22)23-24(6,7)21(3,4)5/h13-14,16-20H,8-12,15H2,1-7H3/b14-13+/t17-,18-,20+/m0/s1.
What are the key properties of (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal?
(E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal has a molecular weight of 352.64 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-3,5-dimethylhept-6-enal is sourced from PubChem (CID 89291388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).