(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal

C13H26O2Si — CID 89201213

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal
SMILES[2H]C([2H])(C=O)[C@H](CCC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2Si/c1-7-8-9-12(10-11-14)15-16(5,6)13(2,3)4/h7,11-12H,1,8-10H2,2-6H3/t12-/m0/s1/i10D2
InChIKeyDKXLROCLCAEMKO-WAOSSSALSA-N
MW244.45 g/mol
LogP3.93
Rot. Bonds7

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal (PubChem CID 89201213) has the molecular formula C13H26O2Si and a molecular weight of 244.45 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal
PubChem CID89201213
Molecular FormulaC13H26O2Si
Molecular Weight244.45 g/mol
Exact Mass244.18
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal
SMILES[2H]C([2H])(C=O)[C@H](CCC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2Si/c1-7-8-9-12(10-11-14)15-16(5,6)13(2,3)4/h7,11-12H,1,8-10H2,2-6H3/t12-/m0/s1/i10D2
InChIKeyDKXLROCLCAEMKO-WAOSSSALSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enal
CID 23584109
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal
CID 101902361
(3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enal
CID 121013455
(3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienal
CID 10830885
(2S,3R)-2-methyl-3-tri(propan-2-yl)silyloxyhept-6-enal
CID 10968548
(3S)-3-methyl-3-trimethylsilyloxyhept-6-enal
CID 44239222
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-methylhex-5-enal
CID 59051220
(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enal
CID 101799051
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-enal
CID 102111757
(2S,3R)-2-methyl-3-triethylsilyloxyoct-7-enal
CID 134854809
(2R)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-enal
CID 134967854
2-[Tert-butyl(dimethyl)silyl]oxyhept-6-enal
CID 135036802

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal (CID 89201213) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal is [2H]C([2H])(C=O)[C@H](CCC=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal?
The InChIKey is DKXLROCLCAEMKO-WAOSSSALSA-N. The full InChI is InChI=1S/C13H26O2Si/c1-7-8-9-12(10-11-14)15-16(5,6)13(2,3)4/h7,11-12H,1,8-10H2,2-6H3/t12-/m0/s1/i10D2.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal has a molecular weight of 244.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuteriohept-6-enal is sourced from PubChem (CID 89201213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).