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

C14H26O3Si — CID 10912596

IUPAC(3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-9-10-7-8-11(12(10)16-13(9)15)17-18(5,6)14(2,3)4/h9-12H,7-8H2,1-6H3/t9-,10-,11-,12+/m0/s1
InChIKeyLIHHTDMYVBZLOI-FIQHERPVSA-N
MW270.44 g/mol
LogP3.35
Rot. Bonds2

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

(3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 10912596) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID10912596
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name(3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-9-10-7-8-11(12(10)16-13(9)15)17-18(5,6)14(2,3)4/h9-12H,7-8H2,1-6H3/t9-,10-,11-,12+/m0/s1
InChIKeyLIHHTDMYVBZLOI-FIQHERPVSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11161980
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
CID 10707198
(3aR,4R,6aS)-4-(3-trimethylsilyloxiran-2-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11241929
(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 25213394
6-Methoxyhexahydrocyclopenta[b]furan-2-one
CID 556710
(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
(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570448
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577941
ethyl 2-((3aR,6R,6aS)-6-((tert-butyldimethylsilyl)oxy)hexahydrofuro[3,2-b]furan-3-yl)acetate
CID 90042502
(3,5-Dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate
CID 123444161
(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 142704586

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 10912596) is (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is LIHHTDMYVBZLOI-FIQHERPVSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-9-10-7-8-11(12(10)16-13(9)15)17-18(5,6)14(2,3)4/h9-12H,7-8H2,1-6H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 10912596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).