(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal

C21H42O2Si2 — CID 138980521

IUPAC(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal
SMILESCC(C)[Si](C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)(C(C)C)C(C)C
InChIInChI=1S/C21H42O2Si2/c1-16(2)25(17(3)4,18(5)6)14-13-20(19(7)15-22)23-24(11,12)21(8,9)10/h15-20H,1-12H3/t19-,20-/m0/s1
InChIKeyQNJPKMRTWDTHQM-PMACEKPBSA-N
MW382.74 g/mol
LogP6.43
Rot. Bonds7

About (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal

(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal (PubChem CID 138980521) has the molecular formula C21H42O2Si2 and a molecular weight of 382.74 g/mol. Its IUPAC name is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal.

Molecular Properties

Compound Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal
PubChem CID138980521
Molecular FormulaC21H42O2Si2
Molecular Weight382.74 g/mol
Exact Mass382.27
IUPAC Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal
SMILESCC(C)[Si](C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)(C(C)C)C(C)C
InChIInChI=1S/C21H42O2Si2/c1-16(2)25(17(3)4,18(5)6)14-13-20(19(7)15-22)23-24(11,12)21(8,9)10/h15-20H,1-12H3/t19-,20-/m0/s1
InChIKeyQNJPKMRTWDTHQM-PMACEKPBSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.74
LogP ≤ 56.43
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
CID 10955754
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal
CID 11067797
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanal
CID 102285060
(E,3R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-N,N,3,6-tetramethyl-9-trimethylsilylnon-4-en-8-ynamide
CID 56641975
[(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohexa-1,5-diynyl]-trimethylsilane
CID 11628015
2-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilylpent-4-ynal
CID 58461604
(2S,3S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-trimethylsilyloxyoctanal
CID 11811175
tert-butyl-[(2S,11S)-11-[tert-butyl(dimethyl)silyl]oxydodeca-3,5,7,9-tetrayn-2-yl]oxy-dimethylsilane
CID 11223738
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N,2,4-trimethyl-5-oxopentanamide
CID 18678788
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylbutanamide
CID 141326729

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal?
The IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal (CID 138980521) is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal.
What is the SMILES notation for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal?
The canonical SMILES for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal is CC(C)[Si](C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)(C(C)C)C(C)C.
What is the InChIKey of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal?
The InChIKey is QNJPKMRTWDTHQM-PMACEKPBSA-N. The full InChI is InChI=1S/C21H42O2Si2/c1-16(2)25(17(3)4,18(5)6)14-13-20(19(7)15-22)23-24(11,12)21(8,9)10/h15-20H,1-12H3/t19-,20-/m0/s1.
What are the key properties of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal?
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal has a molecular weight of 382.74 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal is sourced from PubChem (CID 138980521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).