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

C14H26O4Si — CID 174065408

IUPAC(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)18-12-7-11-9(10(12)8-15)6-13(16)17-11/h9-12,15H,6-8H2,1-5H3/t9-,10-,11+,12?/m1/s1
InChIKeyRDWOOSSMUVHPHK-YIBTVLSRSA-N
MW286.44 g/mol
LogP2.32
Rot. Bonds3

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

(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 174065408) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID174065408
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)18-12-7-11-9(10(12)8-15)6-13(16)17-11/h9-12,15H,6-8H2,1-5H3/t9-,10-,11+,12?/m1/s1
InChIKeyRDWOOSSMUVHPHK-YIBTVLSRSA-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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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 174065408) is (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)OC1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO.
What is the InChIKey of (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RDWOOSSMUVHPHK-YIBTVLSRSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-14(2,3)19(4,5)18-12-7-11-9(10(12)8-15)6-13(16)17-11/h9-12,15H,6-8H2,1-5H3/t9-,10-,11+,12?/m1/s1.
What are the key properties of (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-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 (3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 174065408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).