(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C13H24O3Si — CID 142704586

IUPAC(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)O[C@@H]2C1
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-10-6-9-7-12(14)15-11(9)8-10/h9-11H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyZURTVBZRQRURRA-GMTAPVOTSA-N
MW256.42 g/mol
LogP3.10
Rot. Bonds2

About (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 142704586) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID142704586
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)O[C@@H]2C1
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-10-6-9-7-12(14)15-11(9)8-10/h9-11H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyZURTVBZRQRURRA-GMTAPVOTSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

((3aR,4S,5R,6aS)-5-Acetoxy-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl)methyl acetate
CID 363762
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11183771
(3aR,4R,5R,6aS)-2-oxo-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 14216164
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((triethylsilyl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 16038579
(3aR,4S,5R,6aS)-Hexahydro-5-methoxy-4-(methoxymethyl)-2H-cyclopentafuran-2-one
CID 25020818
(3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10613232
TBS-Corey Lactone Aldehyde
CID 10989745
(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56628355
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56975593
(3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70430627
5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 150422568
4-((Acetyloxy)methyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 494700

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 142704586) is (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)O[C@@H]2C1.
What is the InChIKey of (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ZURTVBZRQRURRA-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-10-6-9-7-12(14)15-11(9)8-10/h9-11H,6-8H2,1-5H3/t9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 256.42 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 142704586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).