(4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one

C15H26O3Si — CID 24752089

IUPAC(4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)C=C2[C@@H]1O
InChIInChI=1S/C15H26O3Si/c1-15(2,3)19(4,5)18-13-7-6-10-8-11(16)9-12(10)14(13)17/h9-10,13-14,17H,6-8H2,1-5H3/t10-,13-,14-/m0/s1
InChIKeyLZGYLABBWKLXGL-BPNCWPANSA-N
MW282.46 g/mol
LogP3.05
Rot. Bonds2

About (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one

(4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 24752089) has the molecular formula C15H26O3Si and a molecular weight of 282.46 g/mol. Its IUPAC name is (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID24752089
Molecular FormulaC15H26O3Si
Molecular Weight282.46 g/mol
Exact Mass282.17
IUPAC Name(4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)C=C2[C@@H]1O
InChIInChI=1S/C15H26O3Si/c1-15(2,3)19(4,5)18-13-7-6-10-8-11(16)9-12(10)14(13)17/h9-10,13-14,17H,6-8H2,1-5H3/t10-,13-,14-/m0/s1
InChIKeyLZGYLABBWKLXGL-BPNCWPANSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one (CID 24752089) is (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)C=C2[C@@H]1O.
What is the InChIKey of (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is LZGYLABBWKLXGL-BPNCWPANSA-N. The full InChI is InChI=1S/C15H26O3Si/c1-15(2,3)19(4,5)18-13-7-6-10-8-11(16)9-12(10)14(13)17/h9-10,13-14,17H,6-8H2,1-5H3/t10-,13-,14-/m0/s1.
What are the key properties of (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one?
(4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 282.46 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 24752089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).