2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde

C22H40O5Si — CID 10047327

IUPAC2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
SMILESCOCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21CC=O
InChIInChI=1S/C22H40O5Si/c1-21(2,3)28(5,6)27-19-10-11-22(12-13-23)18(16-19)8-7-9-20(22)26-17-25-15-14-24-4/h10-11,13,18-20H,7-9,12,14-17H2,1-6H3/t18-,19-,20-,22+/m1/s1
InChIKeyFOXJNFUECBRCPZ-VMBXEPDQSA-N
MW412.64 g/mol
LogP4.72
Rot. Bonds10

About 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde

2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde (PubChem CID 10047327) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
PubChem CID10047327
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
SMILESCOCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21CC=O
InChIInChI=1S/C22H40O5Si/c1-21(2,3)28(5,6)27-19-10-11-22(12-13-23)18(16-19)8-7-9-20(22)26-17-25-15-14-24-4/h10-11,13,18-20H,7-9,12,14-17H2,1-6H3/t18-,19-,20-,22+/m1/s1
InChIKeyFOXJNFUECBRCPZ-VMBXEPDQSA-N
XLogP4.72
TPSA53.99 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 ≤ 54.72
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

[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
CID 16723993
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
(1S,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-13,13-dimethyltricyclo[7.4.1.01,6]tetradeca-5,10-dien-12-one
CID 99958815
methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
CID 10090659
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11732131
(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one
CID 101141709
(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 117069656
tert-butyl-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-dimethylsilane
CID 91694118
2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
CID 101178614
2-(2-methoxyethoxymethoxy)cyclopentan-1-ol
CID 71435255
[(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10875375

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde?
The IUPAC name of 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde (CID 10047327) is 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde is COCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21CC=O.
What is the InChIKey of 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde?
The InChIKey is FOXJNFUECBRCPZ-VMBXEPDQSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-21(2,3)28(5,6)27-19-10-11-22(12-13-23)18(16-19)8-7-9-20(22)26-17-25-15-14-24-4/h10-11,13,18-20H,7-9,12,14-17H2,1-6H3/t18-,19-,20-,22+/m1/s1.
What are the key properties of 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde?
2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde has a molecular weight of 412.64 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde is sourced from PubChem (CID 10047327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).