methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C22H18O8 — CID 97045972

IUPACmethyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H18O8/c1-26-16(23)11-28-13-9-7-12(8-10-13)17-18-19(30-20(17)22(25)27-2)14-5-3-4-6-15(14)29-21(18)24/h3-10,17,20H,11H2,1-2H3/t17-,20-/m1/s1
InChIKeyWCRYLWTUQGBFTO-YLJYHZDGSA-N
MW410.38 g/mol
LogP2.41
Rot. Bonds5

About methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 97045972) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID97045972
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Namemethyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H18O8/c1-26-16(23)11-28-13-9-7-12(8-10-13)17-18-19(30-20(17)22(25)27-2)14-5-3-4-6-15(14)29-21(18)24/h3-10,17,20H,11H2,1-2H3/t17-,20-/m1/s1
InChIKeyWCRYLWTUQGBFTO-YLJYHZDGSA-N
XLogP2.41
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.41
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

methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853
ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045554
(2R,3R)-3-[4-(2-methylprop-2-enoxy)phenyl]-4-oxo-N-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423872
methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037809
methyl 3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972956
methyl 3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972961
ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753896
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
(2R,3R)-N-(4-methoxyphenyl)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423987

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 97045972) is methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is COC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is WCRYLWTUQGBFTO-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H18O8/c1-26-16(23)11-28-13-9-7-12(8-10-13)17-18-19(30-20(17)22(25)27-2)14-5-3-4-6-15(14)29-21(18)24/h3-10,17,20H,11H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 410.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 97045972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).