(3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal

C29H56O4Si2 — CID 101370777

IUPAC(3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal
SMILESC=C[C@@H](C)[C@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](CC=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C29H56O4Si2/c1-11-26(9)27(32-34(12-2,13-3)14-4)22-21-25(8)19-18-20-29(28(31-10)23-24-30)33-35(15-5,16-6)17-7/h11,19,21-22,24,26-29H,1,12-18,20,23H2,2-10H3/b22-21+,25-19+/t26-,27+,28+,29+/m1/s1
InChIKeyJSVLKKSLVKFOAR-VDFHCHQQSA-N
MW524.94 g/mol
LogP8.48
Rot. Bonds21

About (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal

(3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal (PubChem CID 101370777) has the molecular formula C29H56O4Si2 and a molecular weight of 524.94 g/mol. Its IUPAC name is (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal.

Molecular Properties

Compound Name(3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal
PubChem CID101370777
Molecular FormulaC29H56O4Si2
Molecular Weight524.94 g/mol
Exact Mass524.37
IUPAC Name(3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal
SMILESC=C[C@@H](C)[C@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](CC=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C29H56O4Si2/c1-11-26(9)27(32-34(12-2,13-3)14-4)22-21-25(8)19-18-20-29(28(31-10)23-24-30)33-35(15-5,16-6)17-7/h11,19,21-22,24,26-29H,1,12-18,20,23H2,2-10H3/b22-21+,25-19+/t26-,27+,28+,29+/m1/s1
InChIKeyJSVLKKSLVKFOAR-VDFHCHQQSA-N
XLogP8.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 58.48
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal with MolForge

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Related Compounds

2-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyloxycyclohex-2-en-1-yl]acetaldehyde
CID 135020587
(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
CID 15678266
(Z,3R,5S,8R)-8-(butoxymethyl)-3-methoxy-6-methyl-5-triethylsilyloxydec-6-enal
CID 89898450
(3S,4S,7E,9E,11R,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal
CID 11180001
(Z,3R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-methyl-8-[tri(propan-2-yl)silyloxymethyl]dec-6-enal
CID 11203085
2-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclohex-2-en-1-yl]acetaldehyde
CID 11257625
(2R,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
CID 135696837

Frequently Asked Questions

What is the IUPAC name of (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal?
The IUPAC name of (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal (CID 101370777) is (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal.
What is the SMILES notation for (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal?
The canonical SMILES for (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal is C=C[C@@H](C)[C@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](CC=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal?
The InChIKey is JSVLKKSLVKFOAR-VDFHCHQQSA-N. The full InChI is InChI=1S/C29H56O4Si2/c1-11-26(9)27(32-34(12-2,13-3)14-4)22-21-25(8)19-18-20-29(28(31-10)23-24-30)33-35(15-5,16-6)17-7/h11,19,21-22,24,26-29H,1,12-18,20,23H2,2-10H3/b22-21+,25-19+/t26-,27+,28+,29+/m1/s1.
What are the key properties of (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal?
(3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal has a molecular weight of 524.94 g/mol, XLogP of 8.48, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal is sourced from PubChem (CID 101370777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).