methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate

C15H20O5Si — CID 14661881

IUPACmethyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)C=CC(=O)[C@H]1CC=C[C@H]2O[Si](C)(C)C
InChIInChI=1S/C15H20O5Si/c1-19-14(18)15-10(11(16)8-9-12(15)17)6-5-7-13(15)20-21(2,3)4/h5,7-10,13H,6H2,1-4H3/t10-,13-,15+/m1/s1
InChIKeyXUKWYVIQDABXKJ-YVLXSGLVSA-N
MW308.41 g/mol
LogP1.65
Rot. Bonds3

About methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate

methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 14661881) has the molecular formula C15H20O5Si and a molecular weight of 308.41 g/mol. Its IUPAC name is methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID14661881
Molecular FormulaC15H20O5Si
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Namemethyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)C=CC(=O)[C@H]1CC=C[C@H]2O[Si](C)(C)C
InChIInChI=1S/C15H20O5Si/c1-19-14(18)15-10(11(16)8-9-12(15)17)6-5-7-13(15)20-21(2,3)4/h5,7-10,13H,6H2,1-4H3/t10-,13-,15+/m1/s1
InChIKeyXUKWYVIQDABXKJ-YVLXSGLVSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 14661881) is methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12C(=O)C=CC(=O)[C@H]1CC=C[C@H]2O[Si](C)(C)C.
What is the InChIKey of methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is XUKWYVIQDABXKJ-YVLXSGLVSA-N. The full InChI is InChI=1S/C15H20O5Si/c1-19-14(18)15-10(11(16)8-9-12(15)17)6-5-7-13(15)20-21(2,3)4/h5,7-10,13H,6H2,1-4H3/t10-,13-,15+/m1/s1.
What are the key properties of methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,8aS)-5,8-dioxo-4-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 14661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).