(4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one

C14H20O2Si — CID 135037472

IUPAC(4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one
SMILESC[Si](C)(C)O[C@@H]1C=CC[C@@H]2C=CC=CC(=O)[C@@H]21
InChIInChI=1S/C14H20O2Si/c1-17(2,3)16-13-10-6-8-11-7-4-5-9-12(15)14(11)13/h4-7,9-11,13-14H,8H2,1-3H3/t11-,13+,14+/m0/s1
InChIKeyISRFNEBGGITEOB-IACUBPJLSA-N
MW248.40 g/mol
LogP3.09
Rot. Bonds2

About (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one

(4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one (PubChem CID 135037472) has the molecular formula C14H20O2Si and a molecular weight of 248.40 g/mol. Its IUPAC name is (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name(4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one
PubChem CID135037472
Molecular FormulaC14H20O2Si
Molecular Weight248.40 g/mol
Exact Mass248.12
IUPAC Name(4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one
SMILESC[Si](C)(C)O[C@@H]1C=CC[C@@H]2C=CC=CC(=O)[C@@H]21
InChIInChI=1S/C14H20O2Si/c1-17(2,3)16-13-10-6-8-11-7-4-5-9-12(15)14(11)13/h4-7,9-11,13-14H,8H2,1-3H3/t11-,13+,14+/m0/s1
InChIKeyISRFNEBGGITEOB-IACUBPJLSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 53.09
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 (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one (CID 135037472) is (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one is C[Si](C)(C)O[C@@H]1C=CC[C@@H]2C=CC=CC(=O)[C@@H]21.
What is the InChIKey of (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is ISRFNEBGGITEOB-IACUBPJLSA-N. The full InChI is InChI=1S/C14H20O2Si/c1-17(2,3)16-13-10-6-8-11-7-4-5-9-12(15)14(11)13/h4-7,9-11,13-14H,8H2,1-3H3/t11-,13+,14+/m0/s1.
What are the key properties of (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one?
(4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 248.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,9aR)-4-trimethylsilyloxy-1,4,4a,9a-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 135037472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).