methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate

C23H22O8 — CID 986794

IUPACmethyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C23H22O8/c1-13(22(25)27-3)29-16-10-18(30-14(2)23(26)28-4)21-17(15-8-6-5-7-9-15)12-20(24)31-19(21)11-16/h5-14H,1-4H3/t13-,14-/m1/s1
InChIKeyCUFBSIXIFWUXGC-ZIAGYGMSSA-N
MW426.42 g/mol
LogP3.34
Rot. Bonds7

About methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate

methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate (PubChem CID 986794) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
PubChem CID986794
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Namemethyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C23H22O8/c1-13(22(25)27-3)29-16-10-18(30-14(2)23(26)28-4)21-17(15-8-6-5-7-9-15)12-20(24)31-19(21)11-16/h5-14H,1-4H3/t13-,14-/m1/s1
InChIKeyCUFBSIXIFWUXGC-ZIAGYGMSSA-N
XLogP3.34
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
CID 1304742
methyl (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
2-[5-(2-amino-2-oxoethoxy)-2-oxo-4-phenylchromen-7-yl]oxyacetamide
CID 166604349
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
CID 167498740
methyl (2R)-2-(4-phenylnaphthalen-2-yl)oxypropanoate
CID 890999
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
The IUPAC name of methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate (CID 986794) is methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate.
What is the SMILES notation for methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
The canonical SMILES for methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate is COC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
The InChIKey is CUFBSIXIFWUXGC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H22O8/c1-13(22(25)27-3)29-16-10-18(30-14(2)23(26)28-4)21-17(15-8-6-5-7-9-15)12-20(24)31-19(21)11-16/h5-14H,1-4H3/t13-,14-/m1/s1.
What are the key properties of methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate has a molecular weight of 426.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate is sourced from PubChem (CID 986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).