(1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C14H26O4Si — CID 139039456

IUPAC(1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@H]2C[C@@H](O)C[C@H]21
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)17-8-12-10-6-9(15)7-11(10)13(16)18-12/h9-12,15H,6-8H2,1-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyJRKMBZYZOOSHOX-WHOHXGKFSA-N
MW286.44 g/mol
LogP2.32
Rot. Bonds3

About (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

(1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 139039456) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID139039456
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@H]2C[C@@H](O)C[C@H]21
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)17-8-12-10-6-9(15)7-11(10)13(16)18-12/h9-12,15H,6-8H2,1-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyJRKMBZYZOOSHOX-WHOHXGKFSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,5R,6aS)-5-[fluoro(dimethyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162415963
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((triethylsilyl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 16038579
(3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10613232
[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,4R,6aS)-4-(3-trimethylsilyloxiran-2-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11241929
(3aR,4S,5R,6aS)-5-trimethylsilyloxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13690082
(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,5S,6S,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 23234396
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12770859
[4-(2-Hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 19755855
(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57024541
[(3aR,4R,5R,6aS)-4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 57056685

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 139039456) is (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@H]2C[C@@H](O)C[C@H]21.
What is the InChIKey of (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is JRKMBZYZOOSHOX-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)17-8-12-10-6-9(15)7-11(10)13(16)18-12/h9-12,15H,6-8H2,1-5H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 286.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 139039456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).