5,6,7-trimethoxy-4-methylisochromen-1-one

C13H14O5 — CID 13496518

IUPAC5,6,7-trimethoxy-4-methylisochromen-1-one
SMILESCOc1cc2c(=O)occ(C)c2c(OC)c1OC
InChIInChI=1S/C13H14O5/c1-7-6-18-13(14)8-5-9(15-2)11(16-3)12(17-4)10(7)8/h5-6H,1-4H3
InChIKeyXHBSLYYXXYNRCI-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.13
Rot. Bonds3

About 5,6,7-trimethoxy-4-methylisochromen-1-one

5,6,7-trimethoxy-4-methylisochromen-1-one (PubChem CID 13496518) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-methylisochromen-1-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-methylisochromen-1-one
PubChem CID13496518
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name5,6,7-trimethoxy-4-methylisochromen-1-one
SMILESCOc1cc2c(=O)occ(C)c2c(OC)c1OC
InChIInChI=1S/C13H14O5/c1-7-6-18-13(14)8-5-9(15-2)11(16-3)12(17-4)10(7)8/h5-6H,1-4H3
InChIKeyXHBSLYYXXYNRCI-UHFFFAOYSA-N
XLogP2.13
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-4-methylisochromen-1-one?
The IUPAC name of 5,6,7-trimethoxy-4-methylisochromen-1-one (CID 13496518) is 5,6,7-trimethoxy-4-methylisochromen-1-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-methylisochromen-1-one?
The canonical SMILES for 5,6,7-trimethoxy-4-methylisochromen-1-one is COc1cc2c(=O)occ(C)c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-4-methylisochromen-1-one?
The InChIKey is XHBSLYYXXYNRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-7-6-18-13(14)8-5-9(15-2)11(16-3)12(17-4)10(7)8/h5-6H,1-4H3.
What are the key properties of 5,6,7-trimethoxy-4-methylisochromen-1-one?
5,6,7-trimethoxy-4-methylisochromen-1-one has a molecular weight of 250.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-methylisochromen-1-one is sourced from PubChem (CID 13496518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).