(3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one

C11H16OSi — CID 11629751

IUPAC(3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one
SMILESC[Si](C)(C)C1=C[C@H]2CC=C[C@H]2C1=O
InChIInChI=1S/C11H16OSi/c1-13(2,3)10-7-8-5-4-6-9(8)11(10)12/h4,6-9H,5H2,1-3H3/t8-,9-/m1/s1
InChIKeyHHLREXXYJJBDFX-RKDXNWHRSA-N
MW192.33 g/mol
LogP2.57
Rot. Bonds1

About (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one

(3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one (PubChem CID 11629751) has the molecular formula C11H16OSi and a molecular weight of 192.33 g/mol. Its IUPAC name is (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one
PubChem CID11629751
Molecular FormulaC11H16OSi
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name(3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one
SMILESC[Si](C)(C)C1=C[C@H]2CC=C[C@H]2C1=O
InChIInChI=1S/C11H16OSi/c1-13(2,3)10-7-8-5-4-6-9(8)11(10)12/h4,6-9H,5H2,1-3H3/t8-,9-/m1/s1
InChIKeyHHLREXXYJJBDFX-RKDXNWHRSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one?
The IUPAC name of (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one (CID 11629751) is (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one?
The canonical SMILES for (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one is C[Si](C)(C)C1=C[C@H]2CC=C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one?
The InChIKey is HHLREXXYJJBDFX-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16OSi/c1-13(2,3)10-7-8-5-4-6-9(8)11(10)12/h4,6-9H,5H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one?
(3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one has a molecular weight of 192.33 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-trimethylsilyl-4,6a-dihydro-3aH-pentalen-1-one is sourced from PubChem (CID 11629751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).