(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

C15H27IO3Si — CID 25179745

IUPAC(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]2(C)CC(=O)O[C@@]2(CI)C1
InChIInChI=1S/C15H27IO3Si/c1-13(2,3)20(5,6)19-11-7-14(4)9-12(17)18-15(14,8-11)10-16/h11H,7-10H2,1-6H3/t11-,14+,15-/m1/s1
InChIKeyITEMYYXVVSICQP-BYCMXARLSA-N
MW410.37 g/mol
LogP4.30
Rot. Bonds3

About (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 25179745) has the molecular formula C15H27IO3Si and a molecular weight of 410.37 g/mol. Its IUPAC name is (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID25179745
Molecular FormulaC15H27IO3Si
Molecular Weight410.37 g/mol
Exact Mass410.08
IUPAC Name(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]2(C)CC(=O)O[C@@]2(CI)C1
InChIInChI=1S/C15H27IO3Si/c1-13(2,3)20(5,6)19-11-7-14(4)9-12(17)18-15(14,8-11)10-16/h11H,7-10H2,1-6H3/t11-,14+,15-/m1/s1
InChIKeyITEMYYXVVSICQP-BYCMXARLSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 25213394
(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 102278569
(1S,2R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11409009
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11431574
hexahydro-5-[[(1,1-dimethylethyl)dimethylsilyl]-oxy]-4-[3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octyl)-2H-cyclopenta[b]furan-2-one
CID 13753822
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57206954
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58184437
methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70529964
(1R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 89187016
(1S,2R,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 89187021
(1S,2S,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 91867437
(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 173302315

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (CID 25179745) is (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]2(C)CC(=O)O[C@@]2(CI)C1.
What is the InChIKey of (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is ITEMYYXVVSICQP-BYCMXARLSA-N. The full InChI is InChI=1S/C15H27IO3Si/c1-13(2,3)20(5,6)19-11-7-14(4)9-12(17)18-15(14,8-11)10-16/h11H,7-10H2,1-6H3/t11-,14+,15-/m1/s1.
What are the key properties of (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 410.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 25179745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).