diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate

C20H19NO6 — CID 132603332

IUPACdiethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H]2Oc3ccccc3C(=O)[C@]2(C#N)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H19NO6/c1-3-25-18(23)13-9-10-15-20(11-21,16(13)19(24)26-4-2)17(22)12-7-5-6-8-14(12)27-15/h5-9,15-16H,3-4,10H2,1-2H3/t15-,16-,20-/m0/s1
InChIKeyQQECHDCUIJFDDO-FTRWYGJKSA-N
MW369.37 g/mol
LogP2.21
Rot. Bonds4

About diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate

diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate (PubChem CID 132603332) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate
PubChem CID132603332
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Namediethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H]2Oc3ccccc3C(=O)[C@]2(C#N)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H19NO6/c1-3-25-18(23)13-9-10-15-20(11-21,16(13)19(24)26-4-2)17(22)12-7-5-6-8-14(12)27-15/h5-9,15-16H,3-4,10H2,1-2H3/t15-,16-,20-/m0/s1
InChIKeyQQECHDCUIJFDDO-FTRWYGJKSA-N
XLogP2.21
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate with MolForge

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Related Compounds

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CID 175068513
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate
CID 131869021
diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate
CID 139223637
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CID 11289590
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CID 6984581
methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate
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ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
CID 15643807
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CID 101382998
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate (CID 132603332) is diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate is CCOC(=O)C1=CC[C@@H]2Oc3ccccc3C(=O)[C@]2(C#N)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate?
The InChIKey is QQECHDCUIJFDDO-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H19NO6/c1-3-25-18(23)13-9-10-15-20(11-21,16(13)19(24)26-4-2)17(22)12-7-5-6-8-14(12)27-15/h5-9,15-16H,3-4,10H2,1-2H3/t15-,16-,20-/m0/s1.
What are the key properties of diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate?
diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate is sourced from PubChem (CID 132603332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).