diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate

C19H19ClO6 — CID 139223637

IUPACdiethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC[C@H]2Oc3ccc(Cl)cc3C(=O)[C@@H]2[C@@H]1C(=O)OCC
InChIInChI=1S/C19H19ClO6/c1-3-24-18(22)11-6-8-14-16(15(11)19(23)25-4-2)17(21)12-9-10(20)5-7-13(12)26-14/h5-7,9,14-16H,3-4,8H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyUQRAEDJBMMYJHC-OAGGEKHMSA-N
MW378.81 g/mol
LogP2.97
Rot. Bonds4

About diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate

diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate (PubChem CID 139223637) has the molecular formula C19H19ClO6 and a molecular weight of 378.81 g/mol. Its IUPAC name is diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate
PubChem CID139223637
Molecular FormulaC19H19ClO6
Molecular Weight378.81 g/mol
Exact Mass378.09
IUPAC Namediethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC[C@H]2Oc3ccc(Cl)cc3C(=O)[C@@H]2[C@@H]1C(=O)OCC
InChIInChI=1S/C19H19ClO6/c1-3-24-18(22)11-6-8-14-16(15(11)19(23)25-4-2)17(21)12-9-10(20)5-7-13(12)26-14/h5-7,9,14-16H,3-4,8H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyUQRAEDJBMMYJHC-OAGGEKHMSA-N
XLogP2.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate (CID 139223637) is diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate is CCOC(=O)C1=CC[C@H]2Oc3ccc(Cl)cc3C(=O)[C@@H]2[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate?
The InChIKey is UQRAEDJBMMYJHC-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H19ClO6/c1-3-24-18(22)11-6-8-14-16(15(11)19(23)25-4-2)17(21)12-9-10(20)5-7-13(12)26-14/h5-7,9,14-16H,3-4,8H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate?
diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate has a molecular weight of 378.81 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,4aR,9aR)-7-chloro-9-oxo-1,4,4a,9a-tetrahydroxanthene-1,2-dicarboxylate is sourced from PubChem (CID 139223637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).