2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol

C26H32O13 — CID 158232281

IUPAC2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol
SMILESCCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCC(O)CO
InChIInChI=1S/C18H14O8.C8H18O5/c19-7-9(20)8-25-15(22)6-13(21)14-5-12-16(23)10-3-1-2-4-11(10)17(24)18(12)26-14;1-2-3-5(10)7(12)8(13)6(11)4-9/h1-6,9,19-21H,7-8H2;5-13H,2-4H2,1H3/b13-6-;/t;5-,6+,7+,8+/m.0/s1
InChIKeyGENGRZSLQDVBBL-MUPMXZJOSA-N
MW552.53 g/mol
LogP-0.93
Rot. Bonds11

About 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol

2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol (PubChem CID 158232281) has the molecular formula C26H32O13 and a molecular weight of 552.53 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol
PubChem CID158232281
Molecular FormulaC26H32O13
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Name2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol
SMILESCCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCC(O)CO
InChIInChI=1S/C18H14O8.C8H18O5/c19-7-9(20)8-25-15(22)6-13(21)14-5-12-16(23)10-3-1-2-4-11(10)17(24)18(12)26-14;1-2-3-5(10)7(12)8(13)6(11)4-9/h1-6,9,19-21H,7-8H2;5-13H,2-4H2,1H3/b13-6-;/t;5-,6+,7+,8+/m.0/s1
InChIKeyGENGRZSLQDVBBL-MUPMXZJOSA-N
XLogP-0.93
TPSA235.42 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 5-0.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate
CID 140912479
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate
CID 144975853
2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
CID 118584439
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 118584401
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
2-hexadecylbenzo[f][1]benzofuran-4,9-dione
CID 134542826

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol?
The IUPAC name of 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol (CID 158232281) is 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol is CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol?
The InChIKey is GENGRZSLQDVBBL-MUPMXZJOSA-N. The full InChI is InChI=1S/C18H14O8.C8H18O5/c19-7-9(20)8-25-15(22)6-13(21)14-5-12-16(23)10-3-1-2-4-11(10)17(24)18(12)26-14;1-2-3-5(10)7(12)8(13)6(11)4-9/h1-6,9,19-21H,7-8H2;5-13H,2-4H2,1H3/b13-6-;/t;5-,6+,7+,8+/m.0/s1.
What are the key properties of 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol?
2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol has a molecular weight of 552.53 g/mol, XLogP of -0.93, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol is sourced from PubChem (CID 158232281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).