(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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Related Compounds

(2R,6R,7R)-4-trimethylsilyltricyclo[5.2.1.02,6]deca-1(9),4-dien-3-one
CID 101166326
(2S,6S,7R)-4-trimethylsilyltricyclo[5.2.1.02,6]deca-1(9),4-dien-3-one
CID 101166327
4-trimethylsilyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72789804
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488
(1R,5S)-bicyclo[3.2.0]hept-3-en-6-one
CID 10986171
(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
CID 25138563
(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione
CID 134924123
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 150351814
(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 154161272

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).