(3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C14H26O4Si — CID 173419935

IUPAC(3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[SiH](C)OC[C@]12C[C@@H](O)[C@H](C(C)(C)C)[C@H]1CC(=O)O2
InChIInChI=1S/C14H26O4Si/c1-13(2,3)12-9-6-11(16)18-14(9,7-10(12)15)8-17-19(4)5/h9-10,12,15,19H,6-8H2,1-5H3/t9-,10-,12-,14-/m1/s1
InChIKeyRVEDSCVELKEXPE-BGOOENEXSA-N
MW286.44 g/mol
LogP1.72
Rot. Bonds3

About (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 173419935) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID173419935
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[SiH](C)OC[C@]12C[C@@H](O)[C@H](C(C)(C)C)[C@H]1CC(=O)O2
InChIInChI=1S/C14H26O4Si/c1-13(2,3)12-9-6-11(16)18-14(9,7-10(12)15)8-17-19(4)5/h9-10,12,15,19H,6-8H2,1-5H3/t9-,10-,12-,14-/m1/s1
InChIKeyRVEDSCVELKEXPE-BGOOENEXSA-N
XLogP1.72
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 ≤ 51.72
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,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 173419935) is (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is C[SiH](C)OC[C@]12C[C@@H](O)[C@H](C(C)(C)C)[C@H]1CC(=O)O2.
What is the InChIKey of (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is RVEDSCVELKEXPE-BGOOENEXSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-13(2,3)12-9-6-11(16)18-14(9,7-10(12)15)8-17-19(4)5/h9-10,12,15,19H,6-8H2,1-5H3/t9-,10-,12-,14-/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 286.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 173419935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).