8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one

C17H20O6 — CID 174466458

IUPAC8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C17H20O6/c1-10(2)6-7-13-15(20)12-4-3-5-14(16(12)23-17(13)21)22-9-11(19)8-18/h3-6,11,18-20H,7-9H2,1-2H3
InChIKeyJAWMORFBRHBISZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.74
Rot. Bonds6

About 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one

8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 174466458) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
PubChem CID174466458
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C17H20O6/c1-10(2)6-7-13-15(20)12-4-3-5-14(16(12)23-17(13)21)22-9-11(19)8-18/h3-6,11,18-20H,7-9H2,1-2H3
InChIKeyJAWMORFBRHBISZ-UHFFFAOYSA-N
XLogP1.74
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472
3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696706
8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
CID 54697040
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 90830522
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
CID 54690547
1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone
CID 13130644
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
CID 21238595
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
CID 19929973

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one (CID 174466458) is 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one is CC(C)=CCc1c(O)c2cccc(OCC(O)CO)c2oc1=O.
What is the InChIKey of 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is JAWMORFBRHBISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-10(2)6-7-13-15(20)12-4-3-5-14(16(12)23-17(13)21)22-9-11(19)8-18/h3-6,11,18-20H,7-9H2,1-2H3.
What are the key properties of 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 320.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 174466458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).