(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal

C34H66O4Si2 — CID 10864902

IUPAC(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal
SMILESCC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O4Si2/c1-14-40(15-2,16-3)37-27-29(5)22-23-32(38-39(12,13)34(8,9)10)25-33(36-11)31(7)21-19-17-18-20-28(4)24-30(6)26-35/h17-21,26,28-30,32-33H,14-16,22-25,27H2,1-13H3/b19-17+,20-18+,31-21+/t28-,29-,30?,32+,33+/m1/s1
InChIKeyQJMODQJEPNHVCK-AGGZICNYSA-N
MW595.07 g/mol
LogP10.14
Rot. Bonds21

About (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal

(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal (PubChem CID 10864902) has the molecular formula C34H66O4Si2 and a molecular weight of 595.07 g/mol. Its IUPAC name is (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal.

Molecular Properties

Compound Name(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal
PubChem CID10864902
Molecular FormulaC34H66O4Si2
Molecular Weight595.07 g/mol
Exact Mass594.45
IUPAC Name(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal
SMILESCC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O4Si2/c1-14-40(15-2,16-3)37-27-29(5)22-23-32(38-39(12,13)34(8,9)10)25-33(36-11)31(7)21-19-17-18-20-28(4)24-30(6)26-35/h17-21,26,28-30,32-33H,14-16,22-25,27H2,1-13H3/b19-17+,20-18+,31-21+/t28-,29-,30?,32+,33+/m1/s1
InChIKeyQJMODQJEPNHVCK-AGGZICNYSA-N
XLogP10.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 510.14
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': 'polyene', 'substructure': 'N/A'}

Analyze (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal with MolForge

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Related Compounds

(E,2R,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 10766847
(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
CID 10928680
(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
CID 11082631
(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
(E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enal
CID 56933720
(E)-5-[(2R,3R,5R)-5-[(3S,4E,6E)-4,7-dimethyl-3-triethylsilyloxy-8-[tri(propan-2-yl)silyloxymethyl]nona-4,6,8-trienyl]-3-methyloxolan-2-yl]hex-4-enal
CID 101765693
(E,3S)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
CID 102123780
(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,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal?
The IUPAC name of (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal (CID 10864902) is (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal.
What is the SMILES notation for (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal?
The canonical SMILES for (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal is CC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal?
The InChIKey is QJMODQJEPNHVCK-AGGZICNYSA-N. The full InChI is InChI=1S/C34H66O4Si2/c1-14-40(15-2,16-3)37-27-29(5)22-23-32(38-39(12,13)34(8,9)10)25-33(36-11)31(7)21-19-17-18-20-28(4)24-30(6)26-35/h17-21,26,28-30,32-33H,14-16,22-25,27H2,1-13H3/b19-17+,20-18+,31-21+/t28-,29-,30?,32+,33+/m1/s1.
What are the key properties of (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal?
(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal has a molecular weight of 595.07 g/mol, XLogP of 10.14, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal is sourced from PubChem (CID 10864902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).