[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate

C17H20O6 — CID 19929402

IUPAC[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
SMILESCC(=O)Oc1c(OC(C)C)c2ccc(OC(C)C)cc2oc1=O
InChIInChI=1S/C17H20O6/c1-9(2)20-12-6-7-13-14(8-12)23-17(19)16(22-11(5)18)15(13)21-10(3)4/h6-10H,1-5H3
InChIKeyNUKBPLQCIOHYKX-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.29
Rot. Bonds5

About [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate

[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate (PubChem CID 19929402) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate.

Molecular Properties

Compound Name[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
PubChem CID19929402
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
SMILESCC(=O)Oc1c(OC(C)C)c2ccc(OC(C)C)cc2oc1=O
InChIInChI=1S/C17H20O6/c1-9(2)20-12-6-7-13-14(8-12)23-17(19)16(22-11(5)18)15(13)21-10(3)4/h6-10H,1-5H3
InChIKeyNUKBPLQCIOHYKX-UHFFFAOYSA-N
XLogP3.29
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
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 [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate?
The IUPAC name of [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate (CID 19929402) is [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate.
What is the SMILES notation for [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate?
The canonical SMILES for [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate is CC(=O)Oc1c(OC(C)C)c2ccc(OC(C)C)cc2oc1=O.
What is the InChIKey of [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate?
The InChIKey is NUKBPLQCIOHYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-9(2)20-12-6-7-13-14(8-12)23-17(19)16(22-11(5)18)15(13)21-10(3)4/h6-10H,1-5H3.
What are the key properties of [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate?
[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate is sourced from PubChem (CID 19929402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).