(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one

C19H38O5Si2 — CID 10046713

IUPAC(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2C[C@@](O)(C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C19H38O5Si2/c1-17(2,3)25(7,8)23-14-12-19(21)11-13(22-16(19)20)15(14)24-26(9,10)18(4,5)6/h13-15,21H,11-12H2,1-10H3/t13-,14-,15-,19-/m1/s1
InChIKeyWNZWTQRQBCBAHG-DEXNDLTESA-N
MW402.68 g/mol
LogP4.22
Rot. Bonds4

About (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one

(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 10046713) has the molecular formula C19H38O5Si2 and a molecular weight of 402.68 g/mol. Its IUPAC name is (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID10046713
Molecular FormulaC19H38O5Si2
Molecular Weight402.68 g/mol
Exact Mass402.23
IUPAC Name(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2C[C@@](O)(C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C19H38O5Si2/c1-17(2,3)25(7,8)23-14-12-19(21)11-13(22-16(19)20)15(14)24-26(9,10)18(4,5)6/h13-15,21H,11-12H2,1-10H3/t13-,14-,15-,19-/m1/s1
InChIKeyWNZWTQRQBCBAHG-DEXNDLTESA-N
XLogP4.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 134855936
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10125106
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
(1R,2S,6R,8R)-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,9-dione
CID 11264102
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)cyclohexane-1,4-diol
CID 11761328
8-hydroxy-4-(8-hydroxy-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-4-yl)-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 75203654
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one (CID 10046713) is (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2C[C@@](O)(C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O2.
What is the InChIKey of (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is WNZWTQRQBCBAHG-DEXNDLTESA-N. The full InChI is InChI=1S/C19H38O5Si2/c1-17(2,3)25(7,8)23-14-12-19(21)11-13(22-16(19)20)15(14)24-26(9,10)18(4,5)6/h13-15,21H,11-12H2,1-10H3/t13-,14-,15-,19-/m1/s1.
What are the key properties of (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 402.68 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 10046713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).