2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid

C22H16O9 — CID 75990277

IUPAC2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
SMILESO=C(O)CC1Oc2cc(C=Cc3ccc(O)c(O)c3)oc(=O)c2-c2cc(O)c(O)cc21
InChIInChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28)
InChIKeyZWCIXZKNLVQESJ-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.21
Rot. Bonds4

About 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid

2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid (PubChem CID 75990277) has the molecular formula C22H16O9 and a molecular weight of 424.36 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
PubChem CID75990277
Molecular FormulaC22H16O9
Molecular Weight424.36 g/mol
Exact Mass424.08
IUPAC Name2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
SMILESO=C(O)CC1Oc2cc(C=Cc3ccc(O)c(O)c3)oc(=O)c2-c2cc(O)c(O)cc21
InChIInChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28)
InChIKeyZWCIXZKNLVQESJ-UHFFFAOYSA-N
XLogP3.21
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
CID 163190702
(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
CID 163025839
3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
CID 71438997
(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
CID 162944984
2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-furo[3,2-c]pyran-3,2'-furan]-3',4-dione
CID 85141893
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid
CID 6478847
2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid
CID 782715
4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one
CID 163041978
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one
CID 67659446
5-(3,4-dihydroxyphenyl)pent-4-enoic acid
CID 90882623
2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid
CID 800899

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid (CID 75990277) is 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid is O=C(O)CC1Oc2cc(C=Cc3ccc(O)c(O)c3)oc(=O)c2-c2cc(O)c(O)cc21.
What is the InChIKey of 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid?
The InChIKey is ZWCIXZKNLVQESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28).
What are the key properties of 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid?
2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid has a molecular weight of 424.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid is sourced from PubChem (CID 75990277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).