(3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C10H17FO3Si — CID 162415963

IUPAC(3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[Si](C)(F)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C10H17FO3Si/c1-15(2,11)9-4-8-6(7(9)5-12)3-10(13)14-8/h6-9,12H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKeyRRKJSFCHUNQADI-LURQLKTLSA-N
MW232.33 g/mol
LogP1.48
Rot. Bonds2

About (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 162415963) has the molecular formula C10H17FO3Si and a molecular weight of 232.33 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID162415963
Molecular FormulaC10H17FO3Si
Molecular Weight232.33 g/mol
Exact Mass232.09
IUPAC Name(3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[Si](C)(F)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C10H17FO3Si/c1-15(2,11)9-4-8-6(7(9)5-12)3-10(13)14-8/h6-9,12H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKeyRRKJSFCHUNQADI-LURQLKTLSA-N
XLogP1.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11298203
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 10889249
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((triethylsilyl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 16038579
(3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-methoxy-2H-cyclopentafuran-2-one
CID 25020819
(3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10613232
4-(Hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13295498
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652542
(3aR,4R,5R,6aS)-4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652543
[4-Fluoro-1-(5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)octan-3-yl]oxy-dimethylsilanylium
CID 20672766
(3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 55296419
(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67703180
[4,4-difluoro-1-[(4R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]octan-3-yl]oxy-dimethylsilanylium
CID 145817525

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 162415963) is (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[Si](C)(F)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO.
What is the InChIKey of (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RRKJSFCHUNQADI-LURQLKTLSA-N. The full InChI is InChI=1S/C10H17FO3Si/c1-15(2,11)9-4-8-6(7(9)5-12)3-10(13)14-8/h6-9,12H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 232.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 162415963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).