8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one

C21H28O7 — CID 54696765

IUPAC8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
SMILESCCCCCC/C=C/Oc1c(O)c2cccc(OCCC(O)CO)c2oc1=O
InChIInChI=1S/C21H28O7/c1-2-3-4-5-6-7-12-27-20-18(24)16-9-8-10-17(19(16)28-21(20)25)26-13-11-15(23)14-22/h7-10,12,15,22-24H,2-6,11,13-14H2,1H3/b12-7+
InChIKeyVHRLFQVNACGFBH-KPKJPENVSA-N
MW392.45 g/mol
LogP3.48
Rot. Bonds12

About 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one

8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one (PubChem CID 54696765) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one.

Molecular Properties

Compound Name8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
PubChem CID54696765
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
SMILESCCCCCC/C=C/Oc1c(O)c2cccc(OCCC(O)CO)c2oc1=O
InChIInChI=1S/C21H28O7/c1-2-3-4-5-6-7-12-27-20-18(24)16-9-8-10-17(19(16)28-21(20)25)26-13-11-15(23)14-22/h7-10,12,15,22-24H,2-6,11,13-14H2,1H3/b12-7+
InChIKeyVHRLFQVNACGFBH-KPKJPENVSA-N
XLogP3.48
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
CID 54697040
3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696706
3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one
CID 174466522
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552
4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
CID 54697049
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690
8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 174466458
7-ethoxy-3-hex-1-enoxy-4-hydroxychromen-2-one
CID 54730071

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one?
The IUPAC name of 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one (CID 54696765) is 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one.
What is the SMILES notation for 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one?
The canonical SMILES for 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one is CCCCCC/C=C/Oc1c(O)c2cccc(OCCC(O)CO)c2oc1=O.
What is the InChIKey of 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one?
The InChIKey is VHRLFQVNACGFBH-KPKJPENVSA-N. The full InChI is InChI=1S/C21H28O7/c1-2-3-4-5-6-7-12-27-20-18(24)16-9-8-10-17(19(16)28-21(20)25)26-13-11-15(23)14-22/h7-10,12,15,22-24H,2-6,11,13-14H2,1H3/b12-7+.
What are the key properties of 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one?
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one has a molecular weight of 392.45 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one is sourced from PubChem (CID 54696765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).