(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate

C14H14O6 — CID 19930143

IUPAC(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate
SMILESCC(=O)Oc1c(OC(C)C)c2c(O)cccc2oc1=O
InChIInChI=1S/C14H14O6/c1-7(2)18-12-11-9(16)5-4-6-10(11)20-14(17)13(12)19-8(3)15/h4-7,16H,1-3H3
InChIKeyQAYLTJDIOPGGMZ-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.21
Rot. Bonds3

About (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate

(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate (PubChem CID 19930143) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate.

Molecular Properties

Compound Name(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate
PubChem CID19930143
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate
SMILESCC(=O)Oc1c(OC(C)C)c2c(O)cccc2oc1=O
InChIInChI=1S/C14H14O6/c1-7(2)18-12-11-9(16)5-4-6-10(11)20-14(17)13(12)19-8(3)15/h4-7,16H,1-3H3
InChIKeyQAYLTJDIOPGGMZ-UHFFFAOYSA-N
XLogP2.21
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate?
The IUPAC name of (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate (CID 19930143) is (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate.
What is the SMILES notation for (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate?
The canonical SMILES for (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate is CC(=O)Oc1c(OC(C)C)c2c(O)cccc2oc1=O.
What is the InChIKey of (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate?
The InChIKey is QAYLTJDIOPGGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-7(2)18-12-11-9(16)5-4-6-10(11)20-14(17)13(12)19-8(3)15/h4-7,16H,1-3H3.
What are the key properties of (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate?
(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate has a molecular weight of 278.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate is sourced from PubChem (CID 19930143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).