(1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one

C13H22O5Si — CID 11011601

IUPAC(1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C[C@@H](OC1=O)[C@H](O)[C@@H]1O[C@@H]12
InChIInChI=1S/C13H22O5Si/c1-12(2,3)19(4,5)18-13-6-7(16-11(13)15)8(14)9-10(13)17-9/h7-10,14H,6H2,1-5H3/t7-,8+,9+,10+,13-/m1/s1
InChIKeyZYKCCWDOQYDCAF-STDGDXHASA-N
MW286.40 g/mol
LogP1.20
Rot. Bonds2

About (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one

(1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one (PubChem CID 11011601) has the molecular formula C13H22O5Si and a molecular weight of 286.40 g/mol. Its IUPAC name is (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one.

Molecular Properties

Compound Name(1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one
PubChem CID11011601
Molecular FormulaC13H22O5Si
Molecular Weight286.40 g/mol
Exact Mass286.12
IUPAC Name(1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C[C@@H](OC1=O)[C@H](O)[C@@H]1O[C@@H]12
InChIInChI=1S/C13H22O5Si/c1-12(2,3)19(4,5)18-13-6-7(16-11(13)15)8(14)9-10(13)17-9/h7-10,14H,6H2,1-5H3/t7-,8+,9+,10+,13-/m1/s1
InChIKeyZYKCCWDOQYDCAF-STDGDXHASA-N
XLogP1.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one?
The IUPAC name of (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one (CID 11011601) is (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one.
What is the SMILES notation for (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one?
The canonical SMILES for (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one is CC(C)(C)[Si](C)(C)O[C@@]12C[C@@H](OC1=O)[C@H](O)[C@@H]1O[C@@H]12.
What is the InChIKey of (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one?
The InChIKey is ZYKCCWDOQYDCAF-STDGDXHASA-N. The full InChI is InChI=1S/C13H22O5Si/c1-12(2,3)19(4,5)18-13-6-7(16-11(13)15)8(14)9-10(13)17-9/h7-10,14H,6H2,1-5H3/t7-,8+,9+,10+,13-/m1/s1.
What are the key properties of (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one?
(1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one has a molecular weight of 286.40 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one is sourced from PubChem (CID 11011601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).