(4,7-dihydroxy-2-oxochromen-3-yl) acetate

C11H8O6 — CID 54735281

IUPAC(4,7-dihydroxy-2-oxochromen-3-yl) acetate
SMILESCC(=O)Oc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C11H8O6/c1-5(12)16-10-9(14)7-3-2-6(13)4-8(7)17-11(10)15/h2-4,13-14H,1H3
InChIKeyZDOARIKZCRNDNT-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.13
Rot. Bonds1

About (4,7-dihydroxy-2-oxochromen-3-yl) acetate

(4,7-dihydroxy-2-oxochromen-3-yl) acetate (PubChem CID 54735281) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is (4,7-dihydroxy-2-oxochromen-3-yl) acetate.

Molecular Properties

Compound Name(4,7-dihydroxy-2-oxochromen-3-yl) acetate
PubChem CID54735281
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name(4,7-dihydroxy-2-oxochromen-3-yl) acetate
SMILESCC(=O)Oc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C11H8O6/c1-5(12)16-10-9(14)7-3-2-6(13)4-8(7)17-11(10)15/h2-4,13-14H,1H3
InChIKeyZDOARIKZCRNDNT-UHFFFAOYSA-N
XLogP1.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
CID 19929885
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
3-amino-4,7-dihydroxychromen-2-one
CID 54691343
4,7-dihydroxy-2-oxochromene-3-carboxamide
CID 54698717
4,7-dihydroxy-2-oxochromene-3-carbaldehyde
CID 137208579
(4,7-dihydroxy-2-oxochromen-3-yl)carbamic acid
CID 123577970
2-(4,7-dihydroxy-2-oxochromen-3-yl)-2-oxoacetamide
CID 54695489
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
CID 19928858
[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
CID 19929402
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
acetic acid;2-(3,6-dihydroxy-1-benzofuran-2-yl)acetamide
CID 23621309
3,7,8-trihydroxybenzo[c]chromen-6-one
CID 72793787

Frequently Asked Questions

What is the IUPAC name of (4,7-dihydroxy-2-oxochromen-3-yl) acetate?
The IUPAC name of (4,7-dihydroxy-2-oxochromen-3-yl) acetate (CID 54735281) is (4,7-dihydroxy-2-oxochromen-3-yl) acetate.
What is the SMILES notation for (4,7-dihydroxy-2-oxochromen-3-yl) acetate?
The canonical SMILES for (4,7-dihydroxy-2-oxochromen-3-yl) acetate is CC(=O)Oc1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of (4,7-dihydroxy-2-oxochromen-3-yl) acetate?
The InChIKey is ZDOARIKZCRNDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c1-5(12)16-10-9(14)7-3-2-6(13)4-8(7)17-11(10)15/h2-4,13-14H,1H3.
What are the key properties of (4,7-dihydroxy-2-oxochromen-3-yl) acetate?
(4,7-dihydroxy-2-oxochromen-3-yl) acetate has a molecular weight of 236.18 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dihydroxy-2-oxochromen-3-yl) acetate is sourced from PubChem (CID 54735281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).