(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one

C12H22O4Si — CID 23254737

IUPAC(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1OC(=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-11-9-7-6-8(14-9)10(13)15-11/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1
InChIKeyMGDPUCIPLNDCRT-WCABBAIRSA-N
MW258.39 g/mol
LogP2.44
Rot. Bonds2

About (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one

(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 23254737) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID23254737
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1OC(=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-11-9-7-6-8(14-9)10(13)15-11/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1
InChIKeyMGDPUCIPLNDCRT-WCABBAIRSA-N
XLogP2.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one
CID 102133173
(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one
CID 11404746
(1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one
CID 178066805
tert-butyl-dimethyl-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxysilane
CID 59441458
tert-butyl-dimethyl-[[(1R,4S,8S)-9-oxabicyclo[6.1.0]nonan-4-yl]oxy]silane
CID 140674612
(4S)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-3-one
CID 68797298
2-[(2S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]acetaldehyde
CID 10967662
(3E,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 134831896
(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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one (CID 23254737) is (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1OC(=O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is MGDPUCIPLNDCRT-WCABBAIRSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-11-9-7-6-8(14-9)10(13)15-11/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1.
What are the key properties of (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 258.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 23254737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).