(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one

C18H24O2Si — CID 11347131

IUPAC(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1c2ccccc2C2=CC(=O)C[C@@H]21
InChIInChI=1S/C18H24O2Si/c1-18(2,3)21(4,5)20-17-14-9-7-6-8-13(14)15-10-12(19)11-16(15)17/h6-10,16-17H,11H2,1-5H3/t16-,17-/m0/s1
InChIKeyQNGLKAISGLVSCO-IRXDYDNUSA-N
MW300.47 g/mol
LogP4.74
Rot. Bonds2

About (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one

(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one (PubChem CID 11347131) has the molecular formula C18H24O2Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one.

Molecular Properties

Compound Name(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
PubChem CID11347131
Molecular FormulaC18H24O2Si
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1c2ccccc2C2=CC(=O)C[C@@H]21
InChIInChI=1S/C18H24O2Si/c1-18(2,3)21(4,5)20-17-14-9-7-6-8-13(14)15-10-12(19)11-16(15)17/h6-10,16-17H,11H2,1-5H3/t16-,17-/m0/s1
InChIKeyQNGLKAISGLVSCO-IRXDYDNUSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.74
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,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
The IUPAC name of (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one (CID 11347131) is (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one.
What is the SMILES notation for (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
The canonical SMILES for (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one is CC(C)(C)[Si](C)(C)O[C@H]1c2ccccc2C2=CC(=O)C[C@@H]21.
What is the InChIKey of (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
The InChIKey is QNGLKAISGLVSCO-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24O2Si/c1-18(2,3)21(4,5)20-17-14-9-7-6-8-13(14)15-10-12(19)11-16(15)17/h6-10,16-17H,11H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one?
(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one has a molecular weight of 300.47 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one is sourced from PubChem (CID 11347131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).