(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal

C18H34O3Si — CID 46180290

IUPAC(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal
SMILESC/C(C=O)=C/[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-14(9-10-21-22(7,8)18(4,5)6)12-17(20)16(3)11-15(2)13-19/h11-13,16-17,20H,9-10H2,1-8H3/b14-12+,15-11-/t16-,17+/m0/s1
InChIKeyJXEKSIDLCISFLS-AXUPJHAVSA-N
MW326.55 g/mol
LogP4.49
Rot. Bonds8

About (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal

(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal (PubChem CID 46180290) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal.

Molecular Properties

Compound Name(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal
PubChem CID46180290
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal
SMILESC/C(C=O)=C/[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-14(9-10-21-22(7,8)18(4,5)6)12-17(20)16(3)11-15(2)13-19/h11-13,16-17,20H,9-10H2,1-8H3/b14-12+,15-11-/t16-,17+/m0/s1
InChIKeyJXEKSIDLCISFLS-AXUPJHAVSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
CID 101339681
(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
CID 101339691
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
tert-butyl-[(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,6,8-trimethylundeca-3,7,9-trienoxy]-dimethylsilane
CID 135036510
(Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enal
CID 42611333
5-[tert-butyl(dimethyl)silyl]oxypentane-2,3-dione
CID 59850474
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
CID 123436052
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
tert-butyl-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
CID 90919260
tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate
CID 11144354
(3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 11425088
(4R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-methylideneoct-7-en-4-ol
CID 134832360

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal?
The IUPAC name of (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal (CID 46180290) is (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal.
What is the SMILES notation for (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal?
The canonical SMILES for (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal is C/C(C=O)=C/[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal?
The InChIKey is JXEKSIDLCISFLS-AXUPJHAVSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-14(9-10-21-22(7,8)18(4,5)6)12-17(20)16(3)11-15(2)13-19/h11-13,16-17,20H,9-10H2,1-8H3/b14-12+,15-11-/t16-,17+/m0/s1.
What are the key properties of (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal?
(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal has a molecular weight of 326.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal is sourced from PubChem (CID 46180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).