(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde

C16H30O2Si — CID 11448944

IUPAC(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(C=O)CCC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(4,5)18-14-9-7-11-16(12-17)10-6-8-13(14)16/h12-14H,6-11H2,1-5H3/t13-,14+,16-/m0/s1
InChIKeyUCJQKEGISVUGGC-LZWOXQAQSA-N
MW282.50 g/mol
LogP4.55
Rot. Bonds3

About (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde

(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde (PubChem CID 11448944) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde.

Molecular Properties

Compound Name(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde
PubChem CID11448944
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(C=O)CCC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(4,5)18-14-9-7-11-16(12-17)10-6-8-13(14)16/h12-14H,6-11H2,1-5H3/t13-,14+,16-/m0/s1
InChIKeyUCJQKEGISVUGGC-LZWOXQAQSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde with MolForge

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Related Compounds

(S)-2-[(1R,3aR,4S,7aR)-4-(tert-butyl-dimethylsilanyloxy)-7a-methyl-octahydro-inden-1-yl]-propan-1-al
CID 10853465
(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11808158
(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 10687463
(1R,3aR,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11174748
(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 156904489
(2S)-2-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluoropropanal
CID 88317756
(2R)-2-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluoropropanal
CID 88318090
1-((1S,3AR,4S,7AS)-7A-Methyl-4-((triethylsilyl)oxy)octahydro-1H-inden-1-YL)ethan-1-one
CID 10543019
(1R,3aR,7aR)-1-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 49857312
(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58907925
propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 67747457
(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 89068573

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde?
The IUPAC name of (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde (CID 11448944) is (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde.
What is the SMILES notation for (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde?
The canonical SMILES for (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(C=O)CCC[C@@H]12.
What is the InChIKey of (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde?
The InChIKey is UCJQKEGISVUGGC-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-15(2,3)19(4,5)18-14-9-7-11-16(12-17)10-6-8-13(14)16/h12-14H,6-11H2,1-5H3/t13-,14+,16-/m0/s1.
What are the key properties of (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde?
(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde has a molecular weight of 282.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroindene-3a-carbaldehyde is sourced from PubChem (CID 11448944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).