(E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal

C27H56O5Si3 — CID 66575423

IUPAC(E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(\C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O5Si3/c1-20(19-28)18-22(30-33(12,13)25(3,4)5)24(32-35(16,17)27(9,10)11)23(21(2)29)31-34(14,15)26(6,7)8/h18-19,22-24H,1-17H3/b20-18+/t22-,23+,24+/m0/s1
InChIKeyLDHAVYTWVRSRAB-YSDWTVKESA-N
MW545.00 g/mol
LogP7.89
Rot. Bonds11

About (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal

(E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal (PubChem CID 66575423) has the molecular formula C27H56O5Si3 and a molecular weight of 545.00 g/mol. Its IUPAC name is (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal.

Molecular Properties

Compound Name(E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal
PubChem CID66575423
Molecular FormulaC27H56O5Si3
Molecular Weight545.00 g/mol
Exact Mass544.34
IUPAC Name(E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(\C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O5Si3/c1-20(19-28)18-22(30-33(12,13)25(3,4)5)24(32-35(16,17)27(9,10)11)23(21(2)29)31-34(14,15)26(6,7)8/h18-19,22-24H,1-17H3/b20-18+/t22-,23+,24+/m0/s1
InChIKeyLDHAVYTWVRSRAB-YSDWTVKESA-N
XLogP7.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 57.89
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal with MolForge

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Related Compounds

(4R,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11576727
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 15364500
(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 11752921
4,5-Bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentene-1-carbaldehyde
CID 19000580
2-[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
CID 70573152
(E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 89570837
(E,4R,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 89570856
(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 89612090
(4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 173509260
(4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 173509270
(4R,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 173509279

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal?
The IUPAC name of (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal (CID 66575423) is (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal.
What is the SMILES notation for (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal?
The canonical SMILES for (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal is CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(\C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal?
The InChIKey is LDHAVYTWVRSRAB-YSDWTVKESA-N. The full InChI is InChI=1S/C27H56O5Si3/c1-20(19-28)18-22(30-33(12,13)25(3,4)5)24(32-35(16,17)27(9,10)11)23(21(2)29)31-34(14,15)26(6,7)8/h18-19,22-24H,1-17H3/b20-18+/t22-,23+,24+/m0/s1.
What are the key properties of (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal?
(E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal has a molecular weight of 545.00 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-oxooct-2-enal is sourced from PubChem (CID 66575423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).