(4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C13H17FO3Si — CID 10901619

IUPAC(4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESC[Si](C)(C)O[C@@H]1C(F)=CC[C@@H]2C(=O)C=CC(=O)[C@@H]21
InChIInChI=1S/C13H17FO3Si/c1-18(2,3)17-13-9(14)5-4-8-10(15)6-7-11(16)12(8)13/h5-8,12-13H,4H2,1-3H3/t8-,12-,13-/m1/s1
InChIKeyVBSGQPANKGIEBV-BZHVJNSISA-N
MW268.36 g/mol
LogP2.40
Rot. Bonds2

About (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

(4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 10901619) has the molecular formula C13H17FO3Si and a molecular weight of 268.36 g/mol. Its IUPAC name is (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID10901619
Molecular FormulaC13H17FO3Si
Molecular Weight268.36 g/mol
Exact Mass268.09
IUPAC Name(4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESC[Si](C)(C)O[C@@H]1C(F)=CC[C@@H]2C(=O)C=CC(=O)[C@@H]21
InChIInChI=1S/C13H17FO3Si/c1-18(2,3)17-13-9(14)5-4-8-10(15)6-7-11(16)12(8)13/h5-8,12-13H,4H2,1-3H3/t8-,12-,13-/m1/s1
InChIKeyVBSGQPANKGIEBV-BZHVJNSISA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 10901619) is (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is C[Si](C)(C)O[C@@H]1C(F)=CC[C@@H]2C(=O)C=CC(=O)[C@@H]21.
What is the InChIKey of (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is VBSGQPANKGIEBV-BZHVJNSISA-N. The full InChI is InChI=1S/C13H17FO3Si/c1-18(2,3)17-13-9(14)5-4-8-10(15)6-7-11(16)12(8)13/h5-8,12-13H,4H2,1-3H3/t8-,12-,13-/m1/s1.
What are the key properties of (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
(4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 268.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-6-fluoro-5-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 10901619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).