[(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

C21H40O5Si — CID 10318823

IUPAC[(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
SMILESCOCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21CO
InChIInChI=1S/C21H40O5Si/c1-20(2,3)27(5,6)26-18-10-11-21(15-22)17(14-18)8-7-9-19(21)25-16-24-13-12-23-4/h10-11,17-19,22H,7-9,12-16H2,1-6H3/t17-,18-,19-,21+/m1/s1
InChIKeyVAZQHTUKQFMKJP-XCJLJZCSSA-N
MW400.63 g/mol
LogP4.12
Rot. Bonds9

About [(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

[(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 (PubChem CID 10318823) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10318823
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name[(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
SMILESCOCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21CO
InChIInChI=1S/C21H40O5Si/c1-20(2,3)27(5,6)26-18-10-11-21(15-22)17(14-18)8-7-9-19(21)25-16-24-13-12-23-4/h10-11,17-19,22H,7-9,12-16H2,1-6H3/t17-,18-,19-,21+/m1/s1
InChIKeyVAZQHTUKQFMKJP-XCJLJZCSSA-N
XLogP4.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(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 with MolForge

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Related Compounds

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
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
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
2-(2-methoxyethoxymethoxy)cyclopentan-1-ol
CID 71435255
(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
(4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one
CID 134876363
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
tert-butyl-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-dimethylsilane
CID 91694118
[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclopentyl]methanol
CID 140956891
(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol
CID 11104126
(1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol
CID 125034440
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21CO.
What is the InChIKey of [(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?
The InChIKey is VAZQHTUKQFMKJP-XCJLJZCSSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-20(2,3)27(5,6)26-18-10-11-21(15-22)17(14-18)8-7-9-19(21)25-16-24-13-12-23-4/h10-11,17-19,22H,7-9,12-16H2,1-6H3/t17-,18-,19-,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 400.63 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10318823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).