(3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one

C18H32F2O2Si — CID 15724662

IUPAC(3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESCCCC[C@@H]1[C@H]2CC(=O)C(F)(F)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32F2O2Si/c1-7-8-9-12-13-10-16(21)18(19,20)14(13)11-15(12)22-23(5,6)17(2,3)4/h12-15H,7-11H2,1-6H3/t12-,13-,14+,15-/m1/s1
InChIKeyJNTBQHKRJGJQES-APIJFGDWSA-N
MW346.53 g/mol
LogP5.43
Rot. Bonds5

About (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one

(3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one (PubChem CID 15724662) has the molecular formula C18H32F2O2Si and a molecular weight of 346.53 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one
PubChem CID15724662
Molecular FormulaC18H32F2O2Si
Molecular Weight346.53 g/mol
Exact Mass346.21
IUPAC Name(3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESCCCC[C@@H]1[C@H]2CC(=O)C(F)(F)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32F2O2Si/c1-7-8-9-12-13-10-16(21)18(19,20)14(13)11-15(12)22-23(5,6)17(2,3)4/h12-15H,7-11H2,1-6H3/t12-,13-,14+,15-/m1/s1
InChIKeyJNTBQHKRJGJQES-APIJFGDWSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The IUPAC name of (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one (CID 15724662) is (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one is CCCC[C@@H]1[C@H]2CC(=O)C(F)(F)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The InChIKey is JNTBQHKRJGJQES-APIJFGDWSA-N. The full InChI is InChI=1S/C18H32F2O2Si/c1-7-8-9-12-13-10-16(21)18(19,20)14(13)11-15(12)22-23(5,6)17(2,3)4/h12-15H,7-11H2,1-6H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
(3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one has a molecular weight of 346.53 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 15724662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).