[4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate

C26H20O8 — CID 176986863

IUPAC[4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)C4CO4)cc3)OC(O)c3ccccc32)cc1)C1CO1
InChIInChI=1S/C26H20O8/c27-23-19-3-1-2-4-20(19)26(34-23,15-5-9-17(10-6-15)32-24(28)21-13-30-21)16-7-11-18(12-8-16)33-25(29)22-14-31-22/h1-12,21-23,27H,13-14H2
InChIKeyIGLKGTUDBQVDIQ-UHFFFAOYSA-N
MW460.44 g/mol
LogP2.61
Rot. Bonds6

About [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate

[4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate (PubChem CID 176986863) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate.

Molecular Properties

Compound Name[4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate
PubChem CID176986863
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name[4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)C4CO4)cc3)OC(O)c3ccccc32)cc1)C1CO1
InChIInChI=1S/C26H20O8/c27-23-19-3-1-2-4-20(19)26(34-23,15-5-9-17(10-6-15)32-24(28)21-13-30-21)16-7-11-18(12-8-16)33-25(29)22-14-31-22/h1-12,21-23,27H,13-14H2
InChIKeyIGLKGTUDBQVDIQ-UHFFFAOYSA-N
XLogP2.61
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate
CID 176986856
[4-(aminomethyl)phenyl] oxirane-2-carboxylate
CID 174870874
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde
CID 174564249
(2-methylphenyl) oxirane-2-carboxylate
CID 54014323
potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897565
potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897054
sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 173139491
(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7741127
(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one
CID 51357623
phenyl 3-oxo-1H-2-benzofuran-1-carboxylate
CID 174731238
phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154464837

Frequently Asked Questions

What is the IUPAC name of [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate?
The IUPAC name of [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate (CID 176986863) is [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate.
What is the SMILES notation for [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate?
The canonical SMILES for [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate is O=C(Oc1ccc(C2(c3ccc(OC(=O)C4CO4)cc3)OC(O)c3ccccc32)cc1)C1CO1.
What is the InChIKey of [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate?
The InChIKey is IGLKGTUDBQVDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O8/c27-23-19-3-1-2-4-20(19)26(34-23,15-5-9-17(10-6-15)32-24(28)21-13-30-21)16-7-11-18(12-8-16)33-25(29)22-14-31-22/h1-12,21-23,27H,13-14H2.
What are the key properties of [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate?
[4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate has a molecular weight of 460.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate is sourced from PubChem (CID 176986863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).