2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde

C22H40O5Si — CID 101441308

IUPAC2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde
SMILESC=CC[C@]1(CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O
InChIInChI=1S/C22H40O5Si/c1-10-11-22(12-13-23)14-18(27-28(8,9)20(3,4)5)17(2)21(6,19(22)24)15-26-16-25-7/h10,13,17-18H,1,11-12,14-16H2,2-9H3/t17-,18+,21-,22-/m0/s1
InChIKeyMUFXUDRVILBFND-UDKICSLYSA-N
MW412.64 g/mol
LogP4.76
Rot. Bonds10

About 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde

2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde (PubChem CID 101441308) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde
PubChem CID101441308
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde
SMILESC=CC[C@]1(CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O
InChIInChI=1S/C22H40O5Si/c1-10-11-22(12-13-23)14-18(27-28(8,9)20(3,4)5)17(2)21(6,19(22)24)15-26-16-25-7/h10,13,17-18H,1,11-12,14-16H2,2-9H3/t17-,18+,21-,22-/m0/s1
InChIKeyMUFXUDRVILBFND-UDKICSLYSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
CID 71484525
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 75045772
(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
CID 11427266
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 57297064
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
CID 142700779
[(1R)-2-bromo-3-(methoxymethoxymethyl)-4,4-dimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
CID 102245911
prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate
CID 71545558
2-[(1R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]acetaldehyde
CID 125449879
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde (CID 101441308) is 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde is C=CC[C@]1(CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O.
What is the InChIKey of 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde?
The InChIKey is MUFXUDRVILBFND-UDKICSLYSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-10-11-22(12-13-23)14-18(27-28(8,9)20(3,4)5)17(2)21(6,19(22)24)15-26-16-25-7/h10,13,17-18H,1,11-12,14-16H2,2-9H3/t17-,18+,21-,22-/m0/s1.
What are the key properties of 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde?
2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde has a molecular weight of 412.64 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde is sourced from PubChem (CID 101441308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).