(E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal

C20H38O2Si — CID 24797754

IUPAC(E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal
SMILESC[C@@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C20H38O2Si/c1-16(13-14-18-11-9-8-10-12-18)19(17(2)15-21)22-23(6,7)20(3,4)5/h13-19H,8-12H2,1-7H3/b14-13+/t16-,17-,19+/m0/s1
InChIKeyQULOZSUZSRUVRL-MWERVGROSA-N
MW338.61 g/mol
LogP5.98
Rot. Bonds7

About (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal

(E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal (PubChem CID 24797754) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal.

Molecular Properties

Compound Name(E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal
PubChem CID24797754
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal
SMILESC[C@@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C20H38O2Si/c1-16(13-14-18-11-9-8-10-12-18)19(17(2)15-21)22-23(6,7)20(3,4)5/h13-19H,8-12H2,1-7H3/b14-13+/t16-,17-,19+/m0/s1
InChIKeyQULOZSUZSRUVRL-MWERVGROSA-N
XLogP5.98
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 ≤ 55.98
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,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal?
The IUPAC name of (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal (CID 24797754) is (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal.
What is the SMILES notation for (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal?
The canonical SMILES for (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal is C[C@@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1.
What is the InChIKey of (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal?
The InChIKey is QULOZSUZSRUVRL-MWERVGROSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-16(13-14-18-11-9-8-10-12-18)19(17(2)15-21)22-23(6,7)20(3,4)5/h13-19H,8-12H2,1-7H3/b14-13+/t16-,17-,19+/m0/s1.
What are the key properties of (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal?
(E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal has a molecular weight of 338.61 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2,4-dimethylhex-5-enal is sourced from PubChem (CID 24797754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).