(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal

C17H32O3Si — CID 123436052

IUPAC(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=C(C)C=O
InChIInChI=1S/C17H32O3Si/c1-10-15(19-7)16(14(3)11-13(2)12-18)20-21(8,9)17(4,5)6/h10-12,14-16H,1H2,2-9H3/t14-,15+,16+/m1/s1
InChIKeyODVWSSOGHRJVMK-PMPSAXMXSA-N
MW312.53 g/mol
LogP4.36
Rot. Bonds8

About (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal

(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal (PubChem CID 123436052) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal.

Molecular Properties

Compound Name(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
PubChem CID123436052
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=C(C)C=O
InChIInChI=1S/C17H32O3Si/c1-10-15(19-7)16(14(3)11-13(2)12-18)20-21(8,9)17(4,5)6/h10-12,14-16H,1H2,2-9H3/t14-,15+,16+/m1/s1
InChIKeyODVWSSOGHRJVMK-PMPSAXMXSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
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'}

Analyze (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal with MolForge

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Related Compounds

(3R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol
CID 123156116
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
CID 154707554
N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 101333763
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
[(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 90871463
(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal
CID 57386727
tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane
CID 89395602
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
tert-butyl-dimethyl-[(3R,4R,5S,6E)-3,5,7-trimethylnona-1,6-dien-8-yn-4-yl]oxysilane
CID 11119907
(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11648709
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 53381041
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-enoate
CID 46918429

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal?
The IUPAC name of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal (CID 123436052) is (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal.
What is the SMILES notation for (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal?
The canonical SMILES for (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal is C=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=C(C)C=O.
What is the InChIKey of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal?
The InChIKey is ODVWSSOGHRJVMK-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-10-15(19-7)16(14(3)11-13(2)12-18)20-21(8,9)17(4,5)6/h10-12,14-16H,1H2,2-9H3/t14-,15+,16+/m1/s1.
What are the key properties of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal?
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal has a molecular weight of 312.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal is sourced from PubChem (CID 123436052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).