2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde

C23H32O5Si — CID 71540326

IUPAC2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde
SMILESCOc1cccc2c1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H](CC=O)[C@@]21CC=O
InChIInChI=1S/C23H32O5Si/c1-22(2,3)29(5,6)28-19-11-10-16(12-14-24)23(13-15-25)17-8-7-9-18(26-4)20(17)27-21(19)23/h7-11,14-16,19,21H,12-13H2,1-6H3/t16-,19-,21-,23-/m0/s1
InChIKeyGYVFZFBGGPXLBF-OXKOKHSUSA-N
MW416.59 g/mol
LogP4.45
Rot. Bonds7

About 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde

2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde (PubChem CID 71540326) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde
PubChem CID71540326
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde
SMILESCOc1cccc2c1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H](CC=O)[C@@]21CC=O
InChIInChI=1S/C23H32O5Si/c1-22(2,3)29(5,6)28-19-11-10-16(12-14-24)23(13-15-25)17-8-7-9-18(26-4)20(17)27-21(19)23/h7-11,14-16,19,21H,12-13H2,1-6H3/t16-,19-,21-,23-/m0/s1
InChIKeyGYVFZFBGGPXLBF-OXKOKHSUSA-N
XLogP4.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde with MolForge

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Related Compounds

[(3S,4aS,9bR)-6-methoxy-9b-[(Z)-2-methoxyethenyl]-2,3,4,4a-tetrahydro-1H-dibenzofuran-3-yl]oxy-tert-butyl-dimethylsilane
CID 11200139
[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate
CID 102185626
2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate
CID 101113726
[(4R,4aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
CID 69414903
ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate
CID 24796496
trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
CID 11122068
[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
CID 10951356
methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate
CID 23244316
methyl 2-[(8S,11R,12S,13R)-2-methoxy-11-(methoxymethoxy)-7-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-13-yl]acetate
CID 10499634
tert-butyl-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)oxy]-dimethylsilane
CID 139809790
[(1S,2R,3aS,8bS)-5-methoxy-2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane
CID 158416039
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde (CID 71540326) is 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde is COc1cccc2c1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H](CC=O)[C@@]21CC=O.
What is the InChIKey of 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde?
The InChIKey is GYVFZFBGGPXLBF-OXKOKHSUSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-22(2,3)29(5,6)28-19-11-10-16(12-14-24)23(13-15-25)17-8-7-9-18(26-4)20(17)27-21(19)23/h7-11,14-16,19,21H,12-13H2,1-6H3/t16-,19-,21-,23-/m0/s1.
What are the key properties of 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde?
2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde has a molecular weight of 416.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde is sourced from PubChem (CID 71540326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).