(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol

C14H28O4Si — CID 125034530

IUPAC(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESC[C@@H]1[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](CO)(O2)[C@H]1O
InChIInChI=1S/C14H28O4Si/c1-9-10-7-11(14(8-15,17-10)12(9)16)18-19(5,6)13(2,3)4/h9-12,15-16H,7-8H2,1-6H3/t9-,10-,11+,12+,14-/m1/s1
InChIKeyJYRSAHCTGWKYOA-VXUPGSCNSA-N
MW288.46 g/mol
LogP1.91
Rot. Bonds3

About (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol

(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 125034530) has the molecular formula C14H28O4Si and a molecular weight of 288.46 g/mol. Its IUPAC name is (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID125034530
Molecular FormulaC14H28O4Si
Molecular Weight288.46 g/mol
Exact Mass288.18
IUPAC Name(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESC[C@@H]1[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](CO)(O2)[C@H]1O
InChIInChI=1S/C14H28O4Si/c1-9-10-7-11(14(8-15,17-10)12(9)16)18-19(5,6)13(2,3)4/h9-12,15-16H,7-8H2,1-6H3/t9-,10-,11+,12+,14-/m1/s1
InChIKeyJYRSAHCTGWKYOA-VXUPGSCNSA-N
XLogP1.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
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,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol (CID 125034530) is (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol is C[C@@H]1[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](CO)(O2)[C@H]1O.
What is the InChIKey of (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is JYRSAHCTGWKYOA-VXUPGSCNSA-N. The full InChI is InChI=1S/C14H28O4Si/c1-9-10-7-11(14(8-15,17-10)12(9)16)18-19(5,6)13(2,3)4/h9-12,15-16H,7-8H2,1-6H3/t9-,10-,11+,12+,14-/m1/s1.
What are the key properties of (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol?
(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 288.46 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 125034530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).