2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde

C18H32O3Si — CID 11404574

IUPAC2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde
SMILESCC[C@H]1/C=C\C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O1
InChIInChI=1S/C18H32O3Si/c1-7-15-11-9-8-10-12-17(16(20-15)13-14-19)21-22(5,6)18(2,3)4/h8-11,14-17H,7,12-13H2,1-6H3/b10-8-,11-9-/t15-,16-,17+/m0/s1
InChIKeyGCTCWLUYEULNNP-PERTVNGBSA-N
MW324.54 g/mol
LogP4.65
Rot. Bonds5

About 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde

2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde (PubChem CID 11404574) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde
PubChem CID11404574
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde
SMILESCC[C@H]1/C=C\C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O1
InChIInChI=1S/C18H32O3Si/c1-7-15-11-9-8-10-12-17(16(20-15)13-14-19)21-22(5,6)18(2,3)4/h8-11,14-17H,7,12-13H2,1-6H3/b10-8-,11-9-/t15-,16-,17+/m0/s1
InChIKeyGCTCWLUYEULNNP-PERTVNGBSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.65
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'}

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Related Compounds

(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde
CID 134939171
2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde
CID 134957302
2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde
CID 10913071
(2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one
CID 10935888
(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxybuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde
CID 49844976

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde (CID 11404574) is 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde is CC[C@H]1/C=C\C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O1.
What is the InChIKey of 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde?
The InChIKey is GCTCWLUYEULNNP-PERTVNGBSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-7-15-11-9-8-10-12-17(16(20-15)13-14-19)21-22(5,6)18(2,3)4/h8-11,14-17H,7,12-13H2,1-6H3/b10-8-,11-9-/t15-,16-,17+/m0/s1.
What are the key properties of 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde?
2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde has a molecular weight of 324.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde is sourced from PubChem (CID 11404574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).