(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

C16H32O2Si — CID 70794759

IUPAC(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C16H32O2Si/c1-5-19(6-2,7-3)18-14-9-8-12-16(4)13(14)10-11-15(16)17/h13-15,17H,5-12H2,1-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyVJRDDTGRGCCQHJ-VGWMRTNUSA-N
MW284.52 g/mol
LogP4.34
Rot. Bonds5

About (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (PubChem CID 70794759) has the molecular formula C16H32O2Si and a molecular weight of 284.52 g/mol. Its IUPAC name is (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
PubChem CID70794759
Molecular FormulaC16H32O2Si
Molecular Weight284.52 g/mol
Exact Mass284.22
IUPAC Name(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C16H32O2Si/c1-5-19(6-2,7-3)18-14-9-8-12-16(4)13(14)10-11-15(16)17/h13-15,17H,5-12H2,1-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyVJRDDTGRGCCQHJ-VGWMRTNUSA-N
XLogP4.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The IUPAC name of (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (CID 70794759) is (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.
What is the SMILES notation for (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The canonical SMILES for (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The InChIKey is VJRDDTGRGCCQHJ-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H32O2Si/c1-5-19(6-2,7-3)18-14-9-8-12-16(4)13(14)10-11-15(16)17/h13-15,17H,5-12H2,1-4H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
(1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol has a molecular weight of 284.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is sourced from PubChem (CID 70794759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).