methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

C21H20O9 — CID 71827297

IUPACmethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)c2coc3ccc(OC)cc3c2=O)o1
InChIInChI=1S/C21H20O9/c1-26-9-12-7-16(22)20(25)21(30-12)13(8-18(23)28-3)15-10-29-17-5-4-11(27-2)6-14(17)19(15)24/h4-7,10,13,25H,8-9H2,1-3H3
InChIKeyBGWWZNZUVITXCZ-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.30
Rot. Bonds7

About methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 71827297) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
PubChem CID71827297
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Namemethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)c2coc3ccc(OC)cc3c2=O)o1
InChIInChI=1S/C21H20O9/c1-26-9-12-7-16(22)20(25)21(30-12)13(8-18(23)28-3)15-10-29-17-5-4-11(27-2)6-14(17)19(15)24/h4-7,10,13,25H,8-9H2,1-3H3
InChIKeyBGWWZNZUVITXCZ-UHFFFAOYSA-N
XLogP2.30
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The IUPAC name of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 71827297) is methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The canonical SMILES for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is COCc1cc(=O)c(O)c(C(CC(=O)OC)c2coc3ccc(OC)cc3c2=O)o1.
What is the InChIKey of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The InChIKey is BGWWZNZUVITXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-26-9-12-7-16(22)20(25)21(30-12)13(8-18(23)28-3)15-10-29-17-5-4-11(27-2)6-14(17)19(15)24/h4-7,10,13,25H,8-9H2,1-3H3.
What are the key properties of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 416.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 71827297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).