(1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one

C15H28O4Si — CID 23584514

IUPAC(1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)[C@@H]2C[C@@]1(C)CC(=O)O2
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(5,6)19-12-7-10(16)11-8-15(12,4)9-13(17)18-11/h10-12,16H,7-9H2,1-6H3/t10-,11+,12+,15+/m1/s1
InChIKeyVYHOJVJMYGSIGQ-YXMPFFBPSA-N
MW300.47 g/mol
LogP2.85
Rot. Bonds2

About (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one

(1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one (PubChem CID 23584514) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one
PubChem CID23584514
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)[C@@H]2C[C@@]1(C)CC(=O)O2
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(5,6)19-12-7-10(16)11-8-15(12,4)9-13(17)18-11/h10-12,16H,7-9H2,1-6H3/t10-,11+,12+,15+/m1/s1
InChIKeyVYHOJVJMYGSIGQ-YXMPFFBPSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one (CID 23584514) is (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)[C@@H]2C[C@@]1(C)CC(=O)O2.
What is the InChIKey of (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
The InChIKey is VYHOJVJMYGSIGQ-YXMPFFBPSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-14(2,3)20(5,6)19-12-7-10(16)11-8-15(12,4)9-13(17)18-11/h10-12,16H,7-9H2,1-6H3/t10-,11+,12+,15+/m1/s1.
What are the key properties of (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
(1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one has a molecular weight of 300.47 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-methyl-2-oxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 23584514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).