4,7,8-trihydroxy-3-methylchromen-2-one

C10H8O5 — CID 57357781

IUPAC4,7,8-trihydroxy-3-methylchromen-2-one
SMILESCc1c(O)c2ccc(O)c(O)c2oc1=O
InChIInChI=1S/C10H8O5/c1-4-7(12)5-2-3-6(11)8(13)9(5)15-10(4)14/h2-3,11-13H,1H3
InChIKeyKIOWRWYHNBIFSZ-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.22
Rot. Bonds

About 4,7,8-trihydroxy-3-methylchromen-2-one

4,7,8-trihydroxy-3-methylchromen-2-one (PubChem CID 57357781) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 4,7,8-trihydroxy-3-methylchromen-2-one.

Molecular Properties

Compound Name4,7,8-trihydroxy-3-methylchromen-2-one
PubChem CID57357781
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name4,7,8-trihydroxy-3-methylchromen-2-one
SMILESCc1c(O)c2ccc(O)c(O)c2oc1=O
InChIInChI=1S/C10H8O5/c1-4-7(12)5-2-3-6(11)8(13)9(5)15-10(4)14/h2-3,11-13H,1H3
InChIKeyKIOWRWYHNBIFSZ-UHFFFAOYSA-N
XLogP1.22
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7,8-trihydroxy-3-methylchromen-2-one?
The IUPAC name of 4,7,8-trihydroxy-3-methylchromen-2-one (CID 57357781) is 4,7,8-trihydroxy-3-methylchromen-2-one.
What is the SMILES notation for 4,7,8-trihydroxy-3-methylchromen-2-one?
The canonical SMILES for 4,7,8-trihydroxy-3-methylchromen-2-one is Cc1c(O)c2ccc(O)c(O)c2oc1=O.
What is the InChIKey of 4,7,8-trihydroxy-3-methylchromen-2-one?
The InChIKey is KIOWRWYHNBIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c1-4-7(12)5-2-3-6(11)8(13)9(5)15-10(4)14/h2-3,11-13H,1H3.
What are the key properties of 4,7,8-trihydroxy-3-methylchromen-2-one?
4,7,8-trihydroxy-3-methylchromen-2-one has a molecular weight of 208.17 g/mol, XLogP of 1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trihydroxy-3-methylchromen-2-one is sourced from PubChem (CID 57357781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).