(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal

C19H39IO3Si2 — CID 101448696

IUPAC(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal
SMILESCC(C)(C)[Si](C)(C)O[C@H](C/C=C/I)C[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39IO3Si2/c1-18(2,3)24(7,8)22-16(12-11-13-20)14-17(15-21)23-25(9,10)19(4,5)6/h11,13,15-17H,12,14H2,1-10H3/b13-11+/t16-,17-/m1/s1
InChIKeyQBHIZSYKLORDKL-HZTRFMAJSA-N
MW498.59 g/mol
LogP6.70
Rot. Bonds9

About (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal

(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal (PubChem CID 101448696) has the molecular formula C19H39IO3Si2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal.

Molecular Properties

Compound Name(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal
PubChem CID101448696
Molecular FormulaC19H39IO3Si2
Molecular Weight498.59 g/mol
Exact Mass498.15
IUPAC Name(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal
SMILESCC(C)(C)[Si](C)(C)O[C@H](C/C=C/I)C[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39IO3Si2/c1-18(2,3)24(7,8)22-16(12-11-13-20)14-17(15-21)23-25(9,10)19(4,5)6/h11,13,15-17H,12,14H2,1-10H3/b13-11+/t16-,17-/m1/s1
InChIKeyQBHIZSYKLORDKL-HZTRFMAJSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.70
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate
CID 11059811
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
2-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilylpent-4-ynal
CID 58461604
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 10565326
(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 10490533
2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanal
CID 87954580
2-[tert-butyl(dimethyl)silyl]oxytridecanal
CID 170917454
(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynal
CID 11218406
(2E)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienal
CID 101352532
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-5-enoate
CID 10424227
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanal
CID 102285060
[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate
CID 102139753

Frequently Asked Questions

What is the IUPAC name of (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal?
The IUPAC name of (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal (CID 101448696) is (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal.
What is the SMILES notation for (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal?
The canonical SMILES for (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal is CC(C)(C)[Si](C)(C)O[C@H](C/C=C/I)C[C@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal?
The InChIKey is QBHIZSYKLORDKL-HZTRFMAJSA-N. The full InChI is InChI=1S/C19H39IO3Si2/c1-18(2,3)24(7,8)22-16(12-11-13-20)14-17(15-21)23-25(9,10)19(4,5)6/h11,13,15-17H,12,14H2,1-10H3/b13-11+/t16-,17-/m1/s1.
What are the key properties of (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal?
(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal has a molecular weight of 498.59 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal is sourced from PubChem (CID 101448696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).