methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate

C16H16O7 — CID 75987927

IUPACmethyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(C2CCC(=O)O2)CC(=O)c2c(O)cc(C)cc2O1
InChIInChI=1S/C16H16O7/c1-8-5-9(17)14-10(18)7-16(15(20)21-2,23-11(14)6-8)12-3-4-13(19)22-12/h5-6,12,17H,3-4,7H2,1-2H3
InChIKeyLKWYUESLGBROHL-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.28
Rot. Bonds2

About methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate

methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate (PubChem CID 75987927) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
PubChem CID75987927
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Namemethyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(C2CCC(=O)O2)CC(=O)c2c(O)cc(C)cc2O1
InChIInChI=1S/C16H16O7/c1-8-5-9(17)14-10(18)7-16(15(20)21-2,23-11(14)6-8)12-3-4-13(19)22-12/h5-6,12,17H,3-4,7H2,1-2H3
InChIKeyLKWYUESLGBROHL-UHFFFAOYSA-N
XLogP1.28
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate?
The IUPAC name of methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate (CID 75987927) is methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate?
The canonical SMILES for methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate is COC(=O)C1(C2CCC(=O)O2)CC(=O)c2c(O)cc(C)cc2O1.
What is the InChIKey of methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate?
The InChIKey is LKWYUESLGBROHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-8-5-9(17)14-10(18)7-16(15(20)21-2,23-11(14)6-8)12-3-4-13(19)22-12/h5-6,12,17H,3-4,7H2,1-2H3.
What are the key properties of methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate?
methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate is sourced from PubChem (CID 75987927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).