[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol

C20H38O4Si — CID 44521738

IUPAC[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
SMILESCOCOCC1=CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12CO
InChIInChI=1S/C20H38O4Si/c1-18(2,3)25(6,7)24-17-10-12-20(14-21)16(13-23-15-22-5)9-8-11-19(17,20)4/h9,17,21H,8,10-15H2,1-7H3/t17-,19+,20-/m0/s1
InChIKeyVSTNAKLBWRRYFY-SXLOBPIMSA-N
MW370.61 g/mol
LogP4.50
Rot. Bonds7

About [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol

[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol (PubChem CID 44521738) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol.

Molecular Properties

Compound Name[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
PubChem CID44521738
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
SMILESCOCOCC1=CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12CO
InChIInChI=1S/C20H38O4Si/c1-18(2,3)25(6,7)24-17-10-12-20(14-21)16(13-23-15-22-5)9-8-11-19(17,20)4/h9,17,21H,8,10-15H2,1-7H3/t17-,19+,20-/m0/s1
InChIKeyVSTNAKLBWRRYFY-SXLOBPIMSA-N
XLogP4.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(3S,3aS,9aS,9bR)-9a-(2-methoxyethoxymethoxy)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 134840579
(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880423
2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 134880485
[(1S,3aS,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934009
[(1S,3aS,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934597
(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol
CID 134942045
[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 162417034
7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 53706065
(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 10503284
(2R,3Z,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 10551113
(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol
CID 10896029
1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol
CID 11261453

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
The IUPAC name of [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol (CID 44521738) is [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol.
What is the SMILES notation for [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
The canonical SMILES for [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol is COCOCC1=CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12CO.
What is the InChIKey of [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
The InChIKey is VSTNAKLBWRRYFY-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-18(2,3)25(6,7)24-17-10-12-20(14-21)16(13-23-15-22-5)9-8-11-19(17,20)4/h9,17,21H,8,10-15H2,1-7H3/t17-,19+,20-/m0/s1.
What are the key properties of [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol has a molecular weight of 370.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol is sourced from PubChem (CID 44521738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).