(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C20H40O4Si — CID 53230885

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-9-10-11-12-13-14-16-18(23-20(5,6)22-16)17(15-21)24-25(7,8)19(2,3)4/h15-18H,9-14H2,1-8H3/t16-,17+,18-/m0/s1
InChIKeySXFDTGZVPZAHQR-KSZLIROESA-N
MW372.62 g/mol
LogP5.46
Rot. Bonds10

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 53230885) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID53230885
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-9-10-11-12-13-14-16-18(23-20(5,6)22-16)17(15-21)24-25(7,8)19(2,3)4/h15-18H,9-14H2,1-8H3/t16-,17+,18-/m0/s1
InChIKeySXFDTGZVPZAHQR-KSZLIROESA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11305043
(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 102409648
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propanoyl-1,3-dioxolan-4-yl]propan-1-one
CID 162402950
(4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 164670629
Methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2-octyl-1,3-dioxolane-4-carboxylate
CID 69670067
CID 170946192
CID 170946192
(4R,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-6-one
CID 10735076
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal
CID 10949071
(2S,3R)-3-[2-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxirane-2-carbaldehyde
CID 10981227
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-[(2R,3S)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]propanal
CID 11057796
(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11313517
(2S)-2-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
CID 11336490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 53230885) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is CCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is SXFDTGZVPZAHQR-KSZLIROESA-N. The full InChI is InChI=1S/C20H40O4Si/c1-9-10-11-12-13-14-16-18(23-20(5,6)22-16)17(15-21)24-25(7,8)19(2,3)4/h15-18H,9-14H2,1-8H3/t16-,17+,18-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 372.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 53230885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).