(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one

C21H16O8 — CID 163190702

IUPAC(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
SMILESCO[C@@H]1Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2-c2cc(O)c(O)cc21
InChIInChI=1S/C21H16O8/c1-27-21-13-9-17(25)16(24)8-12(13)19-18(29-21)7-11(28-20(19)26)4-2-10-3-5-14(22)15(23)6-10/h2-9,21-25H,1H3/b4-2+/t21-/m1/s1
InChIKeyZWAYHEUXGNTJFZ-ZZNNXKBLSA-N
MW396.35 g/mol
LogP3.34
Rot. Bonds3

About (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one

(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one (PubChem CID 163190702) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one.

Molecular Properties

Compound Name(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
PubChem CID163190702
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
SMILESCO[C@@H]1Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2-c2cc(O)c(O)cc21
InChIInChI=1S/C21H16O8/c1-27-21-13-9-17(25)16(24)8-12(13)19-18(29-21)7-11(28-20(19)26)4-2-10-3-5-14(22)15(23)6-10/h2-9,21-25H,1H3/b4-2+/t21-/m1/s1
InChIKeyZWAYHEUXGNTJFZ-ZZNNXKBLSA-N
XLogP3.34
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
CID 163025839
2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
CID 75990277
(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
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
3,4-dihydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
CID 155758617
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
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
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one
CID 162925066
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
The IUPAC name of (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one (CID 163190702) is (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one.
What is the SMILES notation for (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
The canonical SMILES for (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one is CO[C@@H]1Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2-c2cc(O)c(O)cc21.
What is the InChIKey of (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
The InChIKey is ZWAYHEUXGNTJFZ-ZZNNXKBLSA-N. The full InChI is InChI=1S/C21H16O8/c1-27-21-13-9-17(25)16(24)8-12(13)19-18(29-21)7-11(28-20(19)26)4-2-10-3-5-14(22)15(23)6-10/h2-9,21-25H,1H3/b4-2+/t21-/m1/s1.
What are the key properties of (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one has a molecular weight of 396.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one is sourced from PubChem (CID 163190702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).