1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde

C22H36O4Si — CID 88657522

IUPAC1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCC1C2CC(=O)C(C=O)=CC2CC1C1CCCCO1
InChIInChI=1S/C22H36O4Si/c1-22(2,3)27(4,5)26-14-19-17-12-20(24)16(13-23)10-15(17)11-18(19)21-8-6-7-9-25-21/h10,13,15,17-19,21H,6-9,11-12,14H2,1-5H3
InChIKeyBUEOFZBGWAFOLV-UHFFFAOYSA-N
MW392.61 g/mol
LogP4.54
Rot. Bonds5

About 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde

1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde (PubChem CID 88657522) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde.

Molecular Properties

Compound Name1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde
PubChem CID88657522
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCC1C2CC(=O)C(C=O)=CC2CC1C1CCCCO1
InChIInChI=1S/C22H36O4Si/c1-22(2,3)27(4,5)26-14-19-17-12-20(24)16(13-23)10-15(17)11-18(19)21-8-6-7-9-25-21/h10,13,15,17-19,21H,6-9,11-12,14H2,1-5H3
InChIKeyBUEOFZBGWAFOLV-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
(2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentan-1-one
CID 18605961
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
[(2E,3aR,4S,5R,6aS)-2-(2-dimethoxyphosphorylethylidene)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 170518338
(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 22821529
(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
CID 10687324
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653983
4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
2-[2-[(5aR,6S,7R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68752509
tert-butyl-dimethyl-[[(1R,2S,5S)-2-(oxan-2-yloxy)-5-prop-2-enylcyclopentyl]methoxy]silane
CID 18605962

Frequently Asked Questions

What is the IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde?
The IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde (CID 88657522) is 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde.
What is the SMILES notation for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde?
The canonical SMILES for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde is CC(C)(C)[Si](C)(C)OCC1C2CC(=O)C(C=O)=CC2CC1C1CCCCO1.
What is the InChIKey of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde?
The InChIKey is BUEOFZBGWAFOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-22(2,3)27(4,5)26-14-19-17-12-20(24)16(13-23)10-15(17)11-18(19)21-8-6-7-9-25-21/h10,13,15,17-19,21H,6-9,11-12,14H2,1-5H3.
What are the key properties of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde?
1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde has a molecular weight of 392.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde is sourced from PubChem (CID 88657522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).