6,7,8-trimethoxychromen-2-one

C12H12O5 — CID 3083928

IUPAC6,7,8-trimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC
InChIInChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
InChIKeyRAYQKHLZHPFYEJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.82
Rot. Bonds3

About 6,7,8-trimethoxychromen-2-one

6,7,8-trimethoxychromen-2-one (PubChem CID 3083928) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 6,7,8-trimethoxychromen-2-one.

Molecular Properties

Compound Name6,7,8-trimethoxychromen-2-one
PubChem CID3083928
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name6,7,8-trimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC
InChIInChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
InChIKeyRAYQKHLZHPFYEJ-UHFFFAOYSA-N
XLogP1.82
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxychromen-2-one?
The IUPAC name of 6,7,8-trimethoxychromen-2-one (CID 3083928) is 6,7,8-trimethoxychromen-2-one.
What is the SMILES notation for 6,7,8-trimethoxychromen-2-one?
The canonical SMILES for 6,7,8-trimethoxychromen-2-one is COc1cc2ccc(=O)oc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxychromen-2-one?
The InChIKey is RAYQKHLZHPFYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3.
What are the key properties of 6,7,8-trimethoxychromen-2-one?
6,7,8-trimethoxychromen-2-one has a molecular weight of 236.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxychromen-2-one is sourced from PubChem (CID 3083928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).