trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde

C22H44O4Si2 — CID 10550503

IUPACtrans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C=O)C1(C)C
InChIInChI=1S/C22H44O4Si2/c1-15(24)18(25-27(10,11)20(2,3)4)19(17-16(14-23)22(17,8)9)26-28(12,13)21(5,6)7/h14,16-19H,1-13H3/t16-,17-,18-,19+/m1/s1
InChIKeyUPYZMHFJKLAAOQ-MKXGPGLRSA-N
MW428.76 g/mol
LogP5.83
Rot. Bonds8

About trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde

trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde (PubChem CID 10550503) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde
PubChem CID10550503
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Nametrans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C=O)C1(C)C
InChIInChI=1S/C22H44O4Si2/c1-15(24)18(25-27(10,11)20(2,3)4)19(17-16(14-23)22(17,8)9)26-28(12,13)21(5,6)7/h14,16-19H,1-13H3/t16-,17-,18-,19+/m1/s1
InChIKeyUPYZMHFJKLAAOQ-MKXGPGLRSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10813775
(2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal
CID 11373044
trans-(1R,3S)-3-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde
CID 177555732

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde (CID 10550503) is trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde is CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C=O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
The InChIKey is UPYZMHFJKLAAOQ-MKXGPGLRSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-15(24)18(25-27(10,11)20(2,3)4)19(17-16(14-23)22(17,8)9)26-28(12,13)21(5,6)7/h14,16-19H,1-13H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde has a molecular weight of 428.76 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 10550503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).