8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one

C18H22O7 — CID 54697040

IUPAC8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
SMILESCCCC/C=C/Oc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-9-23-17-15(21)13-7-6-8-14(16(13)25-18(17)22)24-11-12(20)10-19/h5-9,12,19-21H,2-4,10-11H2,1H3/b9-5+
InChIKeyKNWODEDGAXIPEF-WEVVVXLNSA-N
MW350.37 g/mol
LogP2.31
Rot. Bonds9

About 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one

8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one (PubChem CID 54697040) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
PubChem CID54697040
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
SMILESCCCC/C=C/Oc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-9-23-17-15(21)13-7-6-8-14(16(13)25-18(17)22)24-11-12(20)10-19/h5-9,12,19-21H,2-4,10-11H2,1H3/b9-5+
InChIKeyKNWODEDGAXIPEF-WEVVVXLNSA-N
XLogP2.31
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.31
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-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810
3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696706
8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 174466458
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
7-ethoxy-3-hex-1-enoxy-4-hydroxychromen-2-one
CID 54730071
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
3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54690523
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
The IUPAC name of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one (CID 54697040) is 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one.
What is the SMILES notation for 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
The canonical SMILES for 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one is CCCC/C=C/Oc1c(O)c2cccc(OCC(O)CO)c2oc1=O.
What is the InChIKey of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
The InChIKey is KNWODEDGAXIPEF-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H22O7/c1-2-3-4-5-9-23-17-15(21)13-7-6-8-14(16(13)25-18(17)22)24-11-12(20)10-19/h5-9,12,19-21H,2-4,10-11H2,1H3/b9-5+.
What are the key properties of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one has a molecular weight of 350.37 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one is sourced from PubChem (CID 54697040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).