(1-hydroxy-3-oxoisochromen-7-yl) acetate

C11H8O5 — CID 57301845

IUPAC(1-hydroxy-3-oxoisochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2cc(=O)oc(O)c2c1
InChIInChI=1S/C11H8O5/c1-6(12)15-8-3-2-7-4-10(13)16-11(14)9(7)5-8/h2-5,14H,1H3
InChIKeyVSNXKDOADKFACX-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.42
Rot. Bonds1

About (1-hydroxy-3-oxoisochromen-7-yl) acetate

(1-hydroxy-3-oxoisochromen-7-yl) acetate (PubChem CID 57301845) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is (1-hydroxy-3-oxoisochromen-7-yl) acetate.

Molecular Properties

Compound Name(1-hydroxy-3-oxoisochromen-7-yl) acetate
PubChem CID57301845
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name(1-hydroxy-3-oxoisochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2cc(=O)oc(O)c2c1
InChIInChI=1S/C11H8O5/c1-6(12)15-8-3-2-7-4-10(13)16-11(14)9(7)5-8/h2-5,14H,1H3
InChIKeyVSNXKDOADKFACX-UHFFFAOYSA-N
XLogP1.42
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-6-methylpyran-2-one
CID 13758628
Herbarin A
CID 11042715
5-(4-Methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid
CID 85377777
6-methyl-4-[(E)-pent-1-enyl]pyran-2-one
CID 12036014
4-methyl-6-[(E)-prop-1-enyl]pyran-2-one
CID 76311961
5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one
CID 155523041
4-(4-Methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid
CID 86084831
Novae-zelandin B
CID 101379191
Pestalotiopyrone N
CID 156580671
6,7-Dihydrocumarin
CID 21735880
1-Hydroxy-3H-2-benzopyran-3-one
CID 22023297
Dihydroxyisocoumarin
CID 126481987

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-oxoisochromen-7-yl) acetate?
The IUPAC name of (1-hydroxy-3-oxoisochromen-7-yl) acetate (CID 57301845) is (1-hydroxy-3-oxoisochromen-7-yl) acetate.
What is the SMILES notation for (1-hydroxy-3-oxoisochromen-7-yl) acetate?
The canonical SMILES for (1-hydroxy-3-oxoisochromen-7-yl) acetate is CC(=O)Oc1ccc2cc(=O)oc(O)c2c1.
What is the InChIKey of (1-hydroxy-3-oxoisochromen-7-yl) acetate?
The InChIKey is VSNXKDOADKFACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c1-6(12)15-8-3-2-7-4-10(13)16-11(14)9(7)5-8/h2-5,14H,1H3.
What are the key properties of (1-hydroxy-3-oxoisochromen-7-yl) acetate?
(1-hydroxy-3-oxoisochromen-7-yl) acetate has a molecular weight of 220.18 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxoisochromen-7-yl) acetate is sourced from PubChem (CID 57301845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).