1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone

C14H24OSi — CID 10657486

IUPAC1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone
SMILESCC(=O)[C@@]12CCC[C@@H]1CC/C2=C\[Si](C)(C)C
InChIInChI=1S/C14H24OSi/c1-11(15)14-9-5-6-12(14)7-8-13(14)10-16(2,3)4/h10,12H,5-9H2,1-4H3/b13-10+/t12-,14+/m1/s1
InChIKeyZYGHRENCBWLIEA-JBUYOTSVSA-N
MW236.43 g/mol
LogP3.96
Rot. Bonds2

About 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone

1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone (PubChem CID 10657486) has the molecular formula C14H24OSi and a molecular weight of 236.43 g/mol. Its IUPAC name is 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone
PubChem CID10657486
Molecular FormulaC14H24OSi
Molecular Weight236.43 g/mol
Exact Mass236.16
IUPAC Name1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone
SMILESCC(=O)[C@@]12CCC[C@@H]1CC/C2=C\[Si](C)(C)C
InChIInChI=1S/C14H24OSi/c1-11(15)14-9-5-6-12(14)7-8-13(14)10-16(2,3)4/h10,12H,5-9H2,1-4H3/b13-10+/t12-,14+/m1/s1
InChIKeyZYGHRENCBWLIEA-JBUYOTSVSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone?
The IUPAC name of 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone (CID 10657486) is 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone.
What is the SMILES notation for 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone?
The canonical SMILES for 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone is CC(=O)[C@@]12CCC[C@@H]1CC/C2=C\[Si](C)(C)C.
What is the InChIKey of 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone?
The InChIKey is ZYGHRENCBWLIEA-JBUYOTSVSA-N. The full InChI is InChI=1S/C14H24OSi/c1-11(15)14-9-5-6-12(14)7-8-13(14)10-16(2,3)4/h10,12H,5-9H2,1-4H3/b13-10+/t12-,14+/m1/s1.
What are the key properties of 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone?
1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone has a molecular weight of 236.43 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4E,6aR)-4-(trimethylsilylmethylidene)-1,2,3,5,6,6a-hexahydropentalen-3a-yl]ethanone is sourced from PubChem (CID 10657486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).