8-acetyl-6-hydroxy-7-methoxychromen-2-one

C24H20O10 — CID 161217673

IUPAC8-acetyl-6-hydroxy-7-methoxychromen-2-one
SMILESCOc1c(O)cc2ccc(=O)oc2c1C(C)=O.COc1c(O)cc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/2C12H10O5/c2*1-6(13)10-11-7(3-4-9(15)17-11)5-8(14)12(10)16-2/h2*3-5,14H,1-2H3
InChIKeyUXBWXTBIRAXSEN-UHFFFAOYSA-N
MW468.41 g/mol
LogP3.42
Rot. Bonds4

About 8-acetyl-6-hydroxy-7-methoxychromen-2-one

8-acetyl-6-hydroxy-7-methoxychromen-2-one (PubChem CID 161217673) has the molecular formula C24H20O10 and a molecular weight of 468.41 g/mol. Its IUPAC name is 8-acetyl-6-hydroxy-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-acetyl-6-hydroxy-7-methoxychromen-2-one
PubChem CID161217673
Molecular FormulaC24H20O10
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name8-acetyl-6-hydroxy-7-methoxychromen-2-one
SMILESCOc1c(O)cc2ccc(=O)oc2c1C(C)=O.COc1c(O)cc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/2C12H10O5/c2*1-6(13)10-11-7(3-4-9(15)17-11)5-8(14)12(10)16-2/h2*3-5,14H,1-2H3
InChIKeyUXBWXTBIRAXSEN-UHFFFAOYSA-N
XLogP3.42
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-6-hydroxy-7-methoxychromen-2-one?
The IUPAC name of 8-acetyl-6-hydroxy-7-methoxychromen-2-one (CID 161217673) is 8-acetyl-6-hydroxy-7-methoxychromen-2-one.
What is the SMILES notation for 8-acetyl-6-hydroxy-7-methoxychromen-2-one?
The canonical SMILES for 8-acetyl-6-hydroxy-7-methoxychromen-2-one is COc1c(O)cc2ccc(=O)oc2c1C(C)=O.COc1c(O)cc2ccc(=O)oc2c1C(C)=O.
What is the InChIKey of 8-acetyl-6-hydroxy-7-methoxychromen-2-one?
The InChIKey is UXBWXTBIRAXSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10O5/c2*1-6(13)10-11-7(3-4-9(15)17-11)5-8(14)12(10)16-2/h2*3-5,14H,1-2H3.
What are the key properties of 8-acetyl-6-hydroxy-7-methoxychromen-2-one?
8-acetyl-6-hydroxy-7-methoxychromen-2-one has a molecular weight of 468.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-6-hydroxy-7-methoxychromen-2-one is sourced from PubChem (CID 161217673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).