5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one

C20H28O7 — CID 54696723

IUPAC5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
SMILESCCCCCCCCOc1c(O)c2c(OCC(O)CO)cccc2oc1=O
InChIInChI=1S/C20H28O7/c1-2-3-4-5-6-7-11-25-19-18(23)17-15(26-13-14(22)12-21)9-8-10-16(17)27-20(19)24/h8-10,14,21-23H,2-7,11-13H2,1H3
InChIKeyJZYYBTGOYLOHDF-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.97
Rot. Bonds12

About 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one

5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one (PubChem CID 54696723) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one.

Molecular Properties

Compound Name5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
PubChem CID54696723
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
SMILESCCCCCCCCOc1c(O)c2c(OCC(O)CO)cccc2oc1=O
InChIInChI=1S/C20H28O7/c1-2-3-4-5-6-7-11-25-19-18(23)17-15(26-13-14(22)12-21)9-8-10-16(17)27-20(19)24/h8-10,14,21-23H,2-7,11-13H2,1H3
InChIKeyJZYYBTGOYLOHDF-UHFFFAOYSA-N
XLogP2.97
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.97
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
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one
CID 174466522
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
CID 54697040
3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one
CID 87968008
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 174454280

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one?
The IUPAC name of 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one (CID 54696723) is 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one.
What is the SMILES notation for 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one?
The canonical SMILES for 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one is CCCCCCCCOc1c(O)c2c(OCC(O)CO)cccc2oc1=O.
What is the InChIKey of 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one?
The InChIKey is JZYYBTGOYLOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-2-3-4-5-6-7-11-25-19-18(23)17-15(26-13-14(22)12-21)9-8-10-16(17)27-20(19)24/h8-10,14,21-23H,2-7,11-13H2,1H3.
What are the key properties of 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one?
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one has a molecular weight of 380.44 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one is sourced from PubChem (CID 54696723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).