3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal

C49H87NO5Si3 — CID 142652863

IUPAC3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
SMILESC#CCCC(C(=O)C(C)(C)C(CC=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)CCCC(C)=CCC(O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1
InChIInChI=1S/C49H87NO5Si3/c1-22-23-30-41(45(52)49(14,15)43(33-35-51)54-57(18,19)47(8,9)10)44(55-58(20,21)48(11,12)13)38(3)28-26-27-37(2)31-32-42(53-56(16,17)46(5,6)7)39(4)36-40-29-24-25-34-50-40/h1,24-25,29,31,34-36,38,41-44H,23,26-28,30,32-33H2,2-21H3
InChIKeyQTSAEVLPTBQLDF-UHFFFAOYSA-N
MW854.50 g/mol
LogP14.01
Rot. Bonds23

About 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal

3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal (PubChem CID 142652863) has the molecular formula C49H87NO5Si3 and a molecular weight of 854.50 g/mol. Its IUPAC name is 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal.

Molecular Properties

Compound Name3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
PubChem CID142652863
Molecular FormulaC49H87NO5Si3
Molecular Weight854.50 g/mol
Exact Mass853.59
IUPAC Name3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
SMILESC#CCCC(C(=O)C(C)(C)C(CC=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)CCCC(C)=CCC(O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1
InChIInChI=1S/C49H87NO5Si3/c1-22-23-30-41(45(52)49(14,15)43(33-35-51)54-57(18,19)47(8,9)10)44(55-58(20,21)48(11,12)13)38(3)28-26-27-37(2)31-32-42(53-56(16,17)46(5,6)7)39(4)36-40-29-24-25-34-50-40/h1,24-25,29,31,34-36,38,41-44H,23,26-28,30,32-33H2,2-21H3
InChIKeyQTSAEVLPTBQLDF-UHFFFAOYSA-N
XLogP14.01
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.50
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal with MolForge

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Related Compounds

(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 57063705
3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 142651797
(3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal
CID 91469592
(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 70292708
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-6-ethyl-1-hydroxy-4,4,8,12-tetramethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 57224576
(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
CID 90813669
(4S,7R,8S,9R,13Z,16S,17E)-7-but-3-enyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-hydroxy-5,5,9,13,17-pentamethyl-6-oxo-18-pyridin-2-yloctadeca-13,17-dienoic acid
CID 23232042
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 57041556
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 90785057
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741
1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
(10E)-9-[tert-butyl(diphenyl)silyl]oxy-2,6,10-trimethyl-11-pyridin-2-ylundeca-6,10-dienal
CID 173113958

Frequently Asked Questions

What is the IUPAC name of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?
The IUPAC name of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal (CID 142652863) is 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal.
What is the SMILES notation for 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?
The canonical SMILES for 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal is C#CCCC(C(=O)C(C)(C)C(CC=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)CCCC(C)=CCC(O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1.
What is the InChIKey of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?
The InChIKey is QTSAEVLPTBQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87NO5Si3/c1-22-23-30-41(45(52)49(14,15)43(33-35-51)54-57(18,19)47(8,9)10)44(55-58(20,21)48(11,12)13)38(3)28-26-27-37(2)31-32-42(53-56(16,17)46(5,6)7)39(4)36-40-29-24-25-34-50-40/h1,24-25,29,31,34-36,38,41-44H,23,26-28,30,32-33H2,2-21H3.
What are the key properties of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?
3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal has a molecular weight of 854.50 g/mol, XLogP of 14.01, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal is sourced from PubChem (CID 142652863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).