(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal

C19H36O2Si — CID 10687463

IUPAC(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]12
InChIInChI=1S/C19H36O2Si/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h14-18H,6-13H2,1-5H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyDYUQWRRAGXFECR-ZSXDVEMLSA-N
MW324.58 g/mol
LogP5.43
Rot. Bonds7

About (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal

(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal (PubChem CID 10687463) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
PubChem CID10687463
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]12
InChIInChI=1S/C19H36O2Si/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h14-18H,6-13H2,1-5H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyDYUQWRRAGXFECR-ZSXDVEMLSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.43
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
The IUPAC name of (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal (CID 10687463) is (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal.
What is the SMILES notation for (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
The canonical SMILES for (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]12.
What is the InChIKey of (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
The InChIKey is DYUQWRRAGXFECR-ZSXDVEMLSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h14-18H,6-13H2,1-5H3/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal has a molecular weight of 324.58 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal is sourced from PubChem (CID 10687463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).