6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one

C21H25NO5 — CID 171353313

IUPAC6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one
SMILESCC1(C)C=Cc2c(c(OCC(O)CN3CCCC3)cc3ccc(=O)oc23)O1
InChIInChI=1S/C21H25NO5/c1-21(2)8-7-16-19-14(5-6-18(24)26-19)11-17(20(16)27-21)25-13-15(23)12-22-9-3-4-10-22/h5-8,11,15,23H,3-4,9-10,12-13H2,1-2H3
InChIKeyWFDXZCYIABQSSS-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.81
Rot. Bonds5

About 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one

6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one (PubChem CID 171353313) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one
PubChem CID171353313
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one
SMILESCC1(C)C=Cc2c(c(OCC(O)CN3CCCC3)cc3ccc(=O)oc23)O1
InChIInChI=1S/C21H25NO5/c1-21(2)8-7-16-19-14(5-6-18(24)26-19)11-17(20(16)27-21)25-13-15(23)12-22-9-3-4-10-22/h5-8,11,15,23H,3-4,9-10,12-13H2,1-2H3
InChIKeyWFDXZCYIABQSSS-UHFFFAOYSA-N
XLogP2.81
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(dimethylamino)ethoxy]-8,8-dimethylpyrano[2,3-f]chromen-2-one
CID 155552023
6-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-7-methoxychromen-2-one
CID 19927697
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4599450
4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]-[1,3]dioxolo[4,5-h]chromen-8-one
CID 162925476
1-(2,3-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 16798655
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The IUPAC name of 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one (CID 171353313) is 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one.
What is the SMILES notation for 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The canonical SMILES for 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one is CC1(C)C=Cc2c(c(OCC(O)CN3CCCC3)cc3ccc(=O)oc23)O1.
What is the InChIKey of 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The InChIKey is WFDXZCYIABQSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2)8-7-16-19-14(5-6-18(24)26-19)11-17(20(16)27-21)25-13-15(23)12-22-9-3-4-10-22/h5-8,11,15,23H,3-4,9-10,12-13H2,1-2H3.
What are the key properties of 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one?
6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one has a molecular weight of 371.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-8,8-dimethylpyrano[2,3-f]chromen-2-one is sourced from PubChem (CID 171353313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).