(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate

C16H16O5 — CID 24864690

IUPAC(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
SMILESCC(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C16H16O5/c1-9(17)19-14-7-11-6-10-4-5-15(18)20-12(10)8-13(11)21-16(14,2)3/h4-6,8,14H,7H2,1-3H3
InChIKeyKPVAGSQSZBIVAD-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.44
Rot. Bonds1

About (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate

(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate (PubChem CID 24864690) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
PubChem CID24864690
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
SMILESCC(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C16H16O5/c1-9(17)19-14-7-11-6-10-4-5-15(18)20-12(10)8-13(11)21-16(14,2)3/h4-6,8,14H,7H2,1-3H3
InChIKeyKPVAGSQSZBIVAD-UHFFFAOYSA-N
XLogP2.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
The IUPAC name of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate (CID 24864690) is (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate.
What is the SMILES notation for (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
The canonical SMILES for (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate is CC(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C.
What is the InChIKey of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
The InChIKey is KPVAGSQSZBIVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9(17)19-14-7-11-6-10-4-5-15(18)20-12(10)8-13(11)21-16(14,2)3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate has a molecular weight of 288.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate is sourced from PubChem (CID 24864690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).