dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate

C16H17NO6 — CID 12060510

IUPACdimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](O)c2cccc3c2[C@H]1CC(=O)N3
InChIInChI=1S/C16H17NO6/c1-22-15(20)12-8-6-10(18)17-9-5-3-4-7(11(8)9)14(19)13(12)16(21)23-2/h3-5,8,12-14,19H,6H2,1-2H3,(H,17,18)/t8-,12-,13+,14+/m1/s1
InChIKeyOZPPKVJRZMHPSH-NGSVMEPUSA-N
MW319.31 g/mol
LogP0.74
Rot. Bonds2

About dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate

dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate (PubChem CID 12060510) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate
PubChem CID12060510
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namedimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](O)c2cccc3c2[C@H]1CC(=O)N3
InChIInChI=1S/C16H17NO6/c1-22-15(20)12-8-6-10(18)17-9-5-3-4-7(11(8)9)14(19)13(12)16(21)23-2/h3-5,8,12-14,19H,6H2,1-2H3,(H,17,18)/t8-,12-,13+,14+/m1/s1
InChIKeyOZPPKVJRZMHPSH-NGSVMEPUSA-N
XLogP0.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate?
The IUPAC name of dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate (CID 12060510) is dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](O)c2cccc3c2[C@H]1CC(=O)N3.
What is the InChIKey of dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate?
The InChIKey is OZPPKVJRZMHPSH-NGSVMEPUSA-N. The full InChI is InChI=1S/C16H17NO6/c1-22-15(20)12-8-6-10(18)17-9-5-3-4-7(11(8)9)14(19)13(12)16(21)23-2/h3-5,8,12-14,19H,6H2,1-2H3,(H,17,18)/t8-,12-,13+,14+/m1/s1.
What are the key properties of dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate?
dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate has a molecular weight of 319.31 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate is sourced from PubChem (CID 12060510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).