(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one

C13H24O5Si — CID 69474757

IUPAC(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(O)CC(OC2=O)[C@@H]1O
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-9-7-13(16)6-8(10(9)14)17-11(13)15/h8-10,14,16H,6-7H2,1-5H3/t8?,9-,10+,13-/m1/s1
InChIKeyAZRWSOAYTXHPDV-NKDKAASFSA-N
MW288.42 g/mol
LogP1.19
Rot. Bonds2

About (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one

(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 69474757) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID69474757
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(O)CC(OC2=O)[C@@H]1O
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-9-7-13(16)6-8(10(9)14)17-11(13)15/h8-10,14,16H,6-7H2,1-5H3/t8?,9-,10+,13-/m1/s1
InChIKeyAZRWSOAYTXHPDV-NKDKAASFSA-N
XLogP1.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one (CID 69474757) is (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(O)CC(OC2=O)[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is AZRWSOAYTXHPDV-NKDKAASFSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-9-7-13(16)6-8(10(9)14)17-11(13)15/h8-10,14,16H,6-7H2,1-5H3/t8?,9-,10+,13-/m1/s1.
What are the key properties of (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 288.42 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 69474757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).