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

C19H38O5Si2 — CID 11188858

IUPAC(1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O
InChIInChI=1S/C19H38O5Si2/c1-17(2,3)25(7,8)23-15-13(20)11-19(12-14(15)22-16(19)21)24-26(9,10)18(4,5)6/h13-15,20H,11-12H2,1-10H3/t13-,14-,15-,19+/m1/s1
InChIKeyGIIMEKKVJGVSGO-GPINWOSQSA-N
MW402.68 g/mol
LogP4.22
Rot. Bonds4

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

(1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 11188858) has the molecular formula C19H38O5Si2 and a molecular weight of 402.68 g/mol. Its IUPAC name is (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID11188858
Molecular FormulaC19H38O5Si2
Molecular Weight402.68 g/mol
Exact Mass402.23
IUPAC Name(1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O
InChIInChI=1S/C19H38O5Si2/c1-17(2,3)25(7,8)23-15-13(20)11-19(12-14(15)22-16(19)21)24-26(9,10)18(4,5)6/h13-15,20H,11-12H2,1-10H3/t13-,14-,15-,19+/m1/s1
InChIKeyGIIMEKKVJGVSGO-GPINWOSQSA-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,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CID 10125106
Quinide
CID 101711082
1,3,4-Trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 288574
(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
(1R,3R,5R)-3-[(tert-Butyldimethylsilyl)oxy]-1-hydroxy-6-oxa-bicyclo[3.2.1]octane-4,7-dione
CID 58906148
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10780839
Methyl 1,3,4,5-tetrakis[(trimethylsilyl)oxy]cyclohexanecarboxylate
CID 631359
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720337
methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 15720341
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one (CID 11188858) is (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O.
What is the InChIKey of (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is GIIMEKKVJGVSGO-GPINWOSQSA-N. The full InChI is InChI=1S/C19H38O5Si2/c1-17(2,3)25(7,8)23-15-13(20)11-19(12-14(15)22-16(19)21)24-26(9,10)18(4,5)6/h13-15,20H,11-12H2,1-10H3/t13-,14-,15-,19+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one?
(1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-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 (1S,3R,4R,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11188858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).