1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate

C23H28O8 — CID 102284361

IUPAC1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate
SMILESCCC(OC(C)=O)c1cc(=O)oc2c(C(=O)C(C)C)c(O)c3c(c12)OC(C(C)(C)O)C3
InChIInChI=1S/C23H28O8/c1-7-14(29-11(4)24)12-9-16(25)31-22-17(12)21-13(8-15(30-21)23(5,6)28)20(27)18(22)19(26)10(2)3/h9-10,14-15,27-28H,7-8H2,1-6H3
InChIKeyBFIRJCJAYAIBLM-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate

1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate (PubChem CID 102284361) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate.

Molecular Properties

Compound Name1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate
PubChem CID102284361
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate
SMILESCCC(OC(C)=O)c1cc(=O)oc2c(C(=O)C(C)C)c(O)c3c(c12)OC(C(C)(C)O)C3
InChIInChI=1S/C23H28O8/c1-7-14(29-11(4)24)12-9-16(25)31-22-17(12)21-13(8-15(30-21)23(5,6)28)20(27)18(22)19(26)10(2)3/h9-10,14-15,27-28H,7-8H2,1-6H3
InChIKeyBFIRJCJAYAIBLM-UHFFFAOYSA-N
XLogP3.43
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate?
The IUPAC name of 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate (CID 102284361) is 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate.
What is the SMILES notation for 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate?
The canonical SMILES for 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate is CCC(OC(C)=O)c1cc(=O)oc2c(C(=O)C(C)C)c(O)c3c(c12)OC(C(C)(C)O)C3.
What is the InChIKey of 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate?
The InChIKey is BFIRJCJAYAIBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-7-14(29-11(4)24)12-9-16(25)31-22-17(12)21-13(8-15(30-21)23(5,6)28)20(27)18(22)19(26)10(2)3/h9-10,14-15,27-28H,7-8H2,1-6H3.
What are the key properties of 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate?
1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate has a molecular weight of 432.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate is sourced from PubChem (CID 102284361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).