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

C18H32O2Si — CID 15247323

IUPAC(3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one
SMILESC=CCC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC(=O)C[C@H]21
InChIInChI=1S/C18H32O2Si/c1-7-8-10-18(20-21(5,6)17(2,3)4)11-9-14-12-15(19)13-16(14)18/h7,14,16H,1,8-13H2,2-6H3/t14-,16+,18-/m0/s1
InChIKeyJFAUHHIFGGGAQY-LESCRADOSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds5

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

(3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one (PubChem CID 15247323) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one
PubChem CID15247323
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one
SMILESC=CCC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC(=O)C[C@H]21
InChIInChI=1S/C18H32O2Si/c1-7-8-10-18(20-21(5,6)17(2,3)4)11-9-14-12-15(19)13-16(14)18/h7,14,16H,1,8-13H2,2-6H3/t14-,16+,18-/m0/s1
InChIKeyJFAUHHIFGGGAQY-LESCRADOSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The IUPAC name of (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one (CID 15247323) is (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one is C=CCC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2CC(=O)C[C@H]21.
What is the InChIKey of (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one?
The InChIKey is JFAUHHIFGGGAQY-LESCRADOSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-7-8-10-18(20-21(5,6)17(2,3)4)11-9-14-12-15(19)13-16(14)18/h7,14,16H,1,8-13H2,2-6H3/t14-,16+,18-/m0/s1.
What are the key properties of (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one?
(3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-6-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3a,4,5,6a-hexahydropentalen-2-one is sourced from PubChem (CID 15247323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).