5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one

C44H30O13 — CID 139223194

IUPAC5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one
SMILESCCOc1cccc2oc(=O)cc(COC3Oc4ccc(Cc5cc(=O)oc6cc(O)ccc56)cc4-c4oc(=O)c(Cc5cc(=O)oc6cccc(O)c56)cc43)c12
InChIInChI=1S/C44H30O13/c1-2-51-33-6-4-8-35-41(33)26(19-39(49)54-35)21-52-44-30-16-25(15-24-18-38(48)53-34-7-3-5-31(46)40(24)34)43(50)57-42(30)29-14-22(9-12-32(29)56-44)13-23-17-37(47)55-36-20-27(45)10-11-28(23)36/h3-12,14,16-20,44-46H,2,13,15,21H2,1H3
InChIKeyJZMLJPLSADCLRZ-UHFFFAOYSA-N
MW766.71 g/mol
LogP7.23
Rot. Bonds9

About 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one

5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one (PubChem CID 139223194) has the molecular formula C44H30O13 and a molecular weight of 766.71 g/mol. Its IUPAC name is 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one.

Molecular Properties

Compound Name5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one
PubChem CID139223194
Molecular FormulaC44H30O13
Molecular Weight766.71 g/mol
Exact Mass766.17
IUPAC Name5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one
SMILESCCOc1cccc2oc(=O)cc(COC3Oc4ccc(Cc5cc(=O)oc6cc(O)ccc56)cc4-c4oc(=O)c(Cc5cc(=O)oc6cccc(O)c56)cc43)c12
InChIInChI=1S/C44H30O13/c1-2-51-33-6-4-8-35-41(33)26(19-39(49)54-35)21-52-44-30-16-25(15-24-18-38(48)53-34-7-3-5-31(46)40(24)34)43(50)57-42(30)29-14-22(9-12-32(29)56-44)13-23-17-37(47)55-36-20-27(45)10-11-28(23)36/h3-12,14,16-20,44-46H,2,13,15,21H2,1H3
InChIKeyJZMLJPLSADCLRZ-UHFFFAOYSA-N
XLogP7.23
TPSA188.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.71
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one with MolForge

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Related Compounds

5-hydroxy-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-3-[(8-methoxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one
CID 139223218
[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
CID 139223174
5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one
CID 25108252
4,5-diethoxychromen-2-one
CID 90255780
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
3-(7-methyl-2-oxochromen-4-yl)-5-prop-2-enoxy-5H-pyrano[3,2-c]chromen-2-one
CID 25108248
7-hydroxy-4-octylchromen-2-one
CID 139771377
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one?
The IUPAC name of 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one (CID 139223194) is 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one.
What is the SMILES notation for 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one?
The canonical SMILES for 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one is CCOc1cccc2oc(=O)cc(COC3Oc4ccc(Cc5cc(=O)oc6cc(O)ccc56)cc4-c4oc(=O)c(Cc5cc(=O)oc6cccc(O)c56)cc43)c12.
What is the InChIKey of 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one?
The InChIKey is JZMLJPLSADCLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O13/c1-2-51-33-6-4-8-35-41(33)26(19-39(49)54-35)21-52-44-30-16-25(15-24-18-38(48)53-34-7-3-5-31(46)40(24)34)43(50)57-42(30)29-14-22(9-12-32(29)56-44)13-23-17-37(47)55-36-20-27(45)10-11-28(23)36/h3-12,14,16-20,44-46H,2,13,15,21H2,1H3.
What are the key properties of 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one?
5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one has a molecular weight of 766.71 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one is sourced from PubChem (CID 139223194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).