8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

C13H14O4 — CID 91637670

IUPAC8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCC(C)C1CC(=O)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C13H14O4/c1-7(2)8-4-13(14)17-10-5-12-11(3-9(8)10)15-6-16-12/h3,5,7-8H,4,6H2,1-2H3
InChIKeyJMZBKLGEKCSVGF-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.46
Rot. Bonds1

About 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (PubChem CID 91637670) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.

Molecular Properties

Compound Name8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem CID91637670
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCC(C)C1CC(=O)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C13H14O4/c1-7(2)8-4-13(14)17-10-5-12-11(3-9(8)10)15-6-16-12/h3,5,7-8H,4,6H2,1-2H3
InChIKeyJMZBKLGEKCSVGF-UHFFFAOYSA-N
XLogP2.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The IUPAC name of 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (CID 91637670) is 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.
What is the SMILES notation for 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The canonical SMILES for 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is CC(C)C1CC(=O)Oc2cc3c(cc21)OCO3.
What is the InChIKey of 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The InChIKey is JMZBKLGEKCSVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-7(2)8-4-13(14)17-10-5-12-11(3-9(8)10)15-6-16-12/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one has a molecular weight of 234.25 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is sourced from PubChem (CID 91637670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).