(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal

C19H36O4Si — CID 10618279

IUPAC(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal
SMILESC/C(CC=O)=C(/C)C[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-15(9-10-20)16(2)13-17(14-19(6)21-11-12-22-19)23-24(7,8)18(3,4)5/h10,17H,9,11-14H2,1-8H3/b16-15+/t17-/m0/s1
InChIKeyQIHBDHJBEAUJID-IWLLYFRBSA-N
MW356.58 g/mol
LogP4.85
Rot. Bonds8

About (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal

(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal (PubChem CID 10618279) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal.

Molecular Properties

Compound Name(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal
PubChem CID10618279
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal
SMILESC/C(CC=O)=C(/C)C[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-15(9-10-20)16(2)13-17(14-19(6)21-11-12-22-19)23-24(7,8)18(3,4)5/h10,17H,9,11-14H2,1-8H3/b16-15+/t17-/m0/s1
InChIKeyQIHBDHJBEAUJID-IWLLYFRBSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal?
The IUPAC name of (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal (CID 10618279) is (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal.
What is the SMILES notation for (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal?
The canonical SMILES for (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal is C/C(CC=O)=C(/C)C[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal?
The InChIKey is QIHBDHJBEAUJID-IWLLYFRBSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-15(9-10-20)16(2)13-17(14-19(6)21-11-12-22-19)23-24(7,8)18(3,4)5/h10,17H,9,11-14H2,1-8H3/b16-15+/t17-/m0/s1.
What are the key properties of (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal?
(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal has a molecular weight of 356.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enal is sourced from PubChem (CID 10618279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).