(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one

C18H32O3Si — CID 11120908

IUPAC(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2CC(=O)OCC/C=C\C[C@@H]21
InChIInChI=1S/C18H32O3Si/c1-18(2,3)22(4,5)21-16-11-10-14-13-17(19)20-12-8-6-7-9-15(14)16/h6-7,14-16H,8-13H2,1-5H3/b7-6-/t14-,15+,16-/m1/s1
InChIKeyRZJOMIWJZHXPNM-AEHDXWABSA-N
MW324.54 g/mol
LogP4.69
Rot. Bonds2

About (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one

(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one (PubChem CID 11120908) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one.

Molecular Properties

Compound Name(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one
PubChem CID11120908
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2CC(=O)OCC/C=C\C[C@@H]21
InChIInChI=1S/C18H32O3Si/c1-18(2,3)22(4,5)21-16-11-10-14-13-17(19)20-12-8-6-7-9-15(14)16/h6-7,14-16H,8-13H2,1-5H3/b7-6-/t14-,15+,16-/m1/s1
InChIKeyRZJOMIWJZHXPNM-AEHDXWABSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one?
The IUPAC name of (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one (CID 11120908) is (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one.
What is the SMILES notation for (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one?
The canonical SMILES for (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2CC(=O)OCC/C=C\C[C@@H]21.
What is the InChIKey of (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one?
The InChIKey is RZJOMIWJZHXPNM-AEHDXWABSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-18(2,3)22(4,5)21-16-11-10-14-13-17(19)20-12-8-6-7-9-15(14)16/h6-7,14-16H,8-13H2,1-5H3/b7-6-/t14-,15+,16-/m1/s1.
What are the key properties of (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one?
(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one has a molecular weight of 324.54 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one is sourced from PubChem (CID 11120908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).