3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one

C16H20O7 — CID 54696810

IUPAC3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
SMILESCCCCOc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C16H20O7/c1-2-3-7-21-15-13(19)11-5-4-6-12(14(11)23-16(15)20)22-9-10(18)8-17/h4-6,10,17-19H,2-3,7-9H2,1H3
InChIKeyDLJIYWPDSFDRNN-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.41
Rot. Bonds8

About 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one

3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one (PubChem CID 54696810) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
PubChem CID54696810
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
SMILESCCCCOc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C16H20O7/c1-2-3-7-21-15-13(19)11-5-4-6-12(14(11)23-16(15)20)22-9-10(18)8-17/h4-6,10,17-19H,2-3,7-9H2,1H3
InChIKeyDLJIYWPDSFDRNN-UHFFFAOYSA-N
XLogP1.41
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552
8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 174466458
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
CID 54697049
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one
CID 175239763
3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54690523
2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid
CID 54696938
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 90830522

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The IUPAC name of 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one (CID 54696810) is 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one.
What is the SMILES notation for 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The canonical SMILES for 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one is CCCCOc1c(O)c2cccc(OCC(O)CO)c2oc1=O.
What is the InChIKey of 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The InChIKey is DLJIYWPDSFDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-2-3-7-21-15-13(19)11-5-4-6-12(14(11)23-16(15)20)22-9-10(18)8-17/h4-6,10,17-19H,2-3,7-9H2,1H3.
What are the key properties of 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one has a molecular weight of 324.33 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one is sourced from PubChem (CID 54696810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).