(2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal

C30H54O5Si — CID 10864294

IUPAC(2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal
SMILESCOCC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@H](CC[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C30H54O5Si/c1-23(19-26(4)28(32)22-33-8)15-13-12-14-16-25(3)29(34-9)20-27(18-17-24(2)21-31)35-36(10,11)30(5,6)7/h12-16,21,23-24,26-27,29H,17-20,22H2,1-11H3/b14-12+,15-13+,25-16+/t23-,24-,26-,27+,29+/m1/s1
InChIKeyZVZMGESDIBRGPF-YUSRRVBMSA-N
MW522.84 g/mol
LogP7.33
Rot. Bonds18

About (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal

(2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal (PubChem CID 10864294) has the molecular formula C30H54O5Si and a molecular weight of 522.84 g/mol. Its IUPAC name is (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal.

Molecular Properties

Compound Name(2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal
PubChem CID10864294
Molecular FormulaC30H54O5Si
Molecular Weight522.84 g/mol
Exact Mass522.37
IUPAC Name(2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal
SMILESCOCC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@H](CC[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C30H54O5Si/c1-23(19-26(4)28(32)22-33-8)15-13-12-14-16-25(3)29(34-9)20-27(18-17-24(2)21-31)35-36(10,11)30(5,6)7/h12-16,21,23-24,26-27,29H,17-20,22H2,1-11H3/b14-12+,15-13+,25-16+/t23-,24-,26-,27+,29+/m1/s1
InChIKeyZVZMGESDIBRGPF-YUSRRVBMSA-N
XLogP7.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal with MolForge

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Related Compounds

(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 11189904
(E,2R,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 10766847
(3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one
CID 11135981
7-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 22643613
(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienal
CID 25108331
(E,2S,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 135574522

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal?
The IUPAC name of (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal (CID 10864294) is (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal.
What is the SMILES notation for (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal?
The canonical SMILES for (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal is COCC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@H](CC[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal?
The InChIKey is ZVZMGESDIBRGPF-YUSRRVBMSA-N. The full InChI is InChI=1S/C30H54O5Si/c1-23(19-26(4)28(32)22-33-8)15-13-12-14-16-25(3)29(34-9)20-27(18-17-24(2)21-31)35-36(10,11)30(5,6)7/h12-16,21,23-24,26-27,29H,17-20,22H2,1-11H3/b14-12+,15-13+,25-16+/t23-,24-,26-,27+,29+/m1/s1.
What are the key properties of (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal?
(2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal has a molecular weight of 522.84 g/mol, XLogP of 7.33, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal is sourced from PubChem (CID 10864294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).