(2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

C35H22O15 — CID 163188216

IUPAC(2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
SMILESO=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1C1=C[C@H]2C(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)=CC(=O)[C@@]3(O)[C@@H]1C(=O)C[C@@H]23
InChIInChI=1S/C35H22O15/c36-14-5-1-12(2-6-14)22(31(42)43)29-27(40)24(33(46)49-29)17-10-21(39)35(48)19-11-20(38)26(35)18(9-16(17)19)25-28(41)30(50-34(25)47)23(32(44)45)13-3-7-15(37)8-4-13/h1-10,16,19,26,36-37,40-41,48H,11H2,(H,42,43)(H,44,45)/b29-22+,30-23+/t16-,19-,26-,35+/m0/s1
InChIKeyJEGJGBXUGRKIAV-JTOXKUOQSA-N
MW682.55 g/mol
LogP2.13
Rot. Bonds6

About (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

(2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 163188216) has the molecular formula C35H22O15 and a molecular weight of 682.55 g/mol. Its IUPAC name is (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
PubChem CID163188216
Molecular FormulaC35H22O15
Molecular Weight682.55 g/mol
Exact Mass682.10
IUPAC Name(2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
SMILESO=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1C1=C[C@H]2C(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)=CC(=O)[C@@]3(O)[C@@H]1C(=O)C[C@@H]23
InChIInChI=1S/C35H22O15/c36-14-5-1-12(2-6-14)22(31(42)43)29-27(40)24(33(46)49-29)17-10-21(39)35(48)19-11-20(38)26(35)18(9-16(17)19)25-28(41)30(50-34(25)47)23(32(44)45)13-3-7-15(37)8-4-13/h1-10,16,19,26,36-37,40-41,48H,11H2,(H,42,43)(H,44,45)/b29-22+,30-23+/t16-,19-,26-,35+/m0/s1
InChIKeyJEGJGBXUGRKIAV-JTOXKUOQSA-N
XLogP2.13
TPSA262.49 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.55
LogP ≤ 52.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid with MolForge

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Related Compounds

(2E)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetic acid
CID 102217340
methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate
CID 54675944
methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate
CID 162933141
methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
CID 54676219
4-hydroxy(11C)benzoic acid
CID 11275035
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 4139170
formaldehyde;4-hydroxybenzoic acid
CID 68624082
benzene-1,4-diol;benzoic acid
CID 67019242
sodium;4-hydroxybenzoic acid;hydroxide
CID 161288203

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid (CID 163188216) is (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid is O=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1C1=C[C@H]2C(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)=CC(=O)[C@@]3(O)[C@@H]1C(=O)C[C@@H]23.
What is the InChIKey of (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is JEGJGBXUGRKIAV-JTOXKUOQSA-N. The full InChI is InChI=1S/C35H22O15/c36-14-5-1-12(2-6-14)22(31(42)43)29-27(40)24(33(46)49-29)17-10-21(39)35(48)19-11-20(38)26(35)18(9-16(17)19)25-28(41)30(50-34(25)47)23(32(44)45)13-3-7-15(37)8-4-13/h1-10,16,19,26,36-37,40-41,48H,11H2,(H,42,43)(H,44,45)/b29-22+,30-23+/t16-,19-,26-,35+/m0/s1.
What are the key properties of (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
(2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 682.55 g/mol, XLogP of 2.13, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[(1R,4R,7S,8S)-11-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxo-3-tricyclo[5.4.0.04,8]undeca-2,10-dienyl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 163188216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).