(4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal

C21H44O3Si2 — CID 91496776

IUPAC(4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal
SMILESCC(C=O)=C[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-17(16-22)15-18(2)19(24-26(11,12)21(6,7)8)13-14-23-25(9,10)20(3,4)5/h15-16,18-19H,13-14H2,1-12H3/t18-,19-/m0/s1
InChIKeyQXUPDEFKKMUWQN-OALUTQOASA-N
MW400.75 g/mol
LogP6.57
Rot. Bonds9

About (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal

(4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal (PubChem CID 91496776) has the molecular formula C21H44O3Si2 and a molecular weight of 400.75 g/mol. Its IUPAC name is (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal.

Molecular Properties

Compound Name(4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal
PubChem CID91496776
Molecular FormulaC21H44O3Si2
Molecular Weight400.75 g/mol
Exact Mass400.28
IUPAC Name(4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal
SMILESCC(C=O)=C[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-17(16-22)15-18(2)19(24-26(11,12)21(6,7)8)13-14-23-25(9,10)20(3,4)5/h15-16,18-19H,13-14H2,1-12H3/t18-,19-/m0/s1
InChIKeyQXUPDEFKKMUWQN-OALUTQOASA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.75
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-2-enal
CID 10901261
(E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one
CID 10927504
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,4,6,8-tetramethylnona-2,8-dienal
CID 11048633
(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal
CID 11370282
(2E,4R,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylocta-2,6-dienal
CID 11572961
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-2-enal
CID 14808077
(E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhexadec-2-enal
CID 16062351
(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal
CID 16732549
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
(E,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhex-2-enal
CID 49788314
(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-2-enal
CID 71499523
(2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal
CID 101333011

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal?
The IUPAC name of (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal (CID 91496776) is (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal.
What is the SMILES notation for (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal?
The canonical SMILES for (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal is CC(C=O)=C[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal?
The InChIKey is QXUPDEFKKMUWQN-OALUTQOASA-N. The full InChI is InChI=1S/C21H44O3Si2/c1-17(16-22)15-18(2)19(24-26(11,12)21(6,7)8)13-14-23-25(9,10)20(3,4)5/h15-16,18-19H,13-14H2,1-12H3/t18-,19-/m0/s1.
What are the key properties of (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal?
(4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal has a molecular weight of 400.75 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylhept-2-enal is sourced from PubChem (CID 91496776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).