(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one

C24H20O8 — CID 162944984

IUPAC(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
SMILESCO[C@]1(C)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C24H20O8/c1-24(30-2)16(9-14-5-8-18(26)20(28)11-14)22-21(32-24)12-15(31-23(22)29)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-28H,1-2H3/b6-3+,16-9?/t24-/m1/s1
InChIKeyRNGFLTFOEGMRRY-WFVNIAJTSA-N
MW436.42 g/mol
LogP3.93
Rot. Bonds4

About (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one

(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one (PubChem CID 162944984) has the molecular formula C24H20O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one.

Molecular Properties

Compound Name(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
PubChem CID162944984
Molecular FormulaC24H20O8
Molecular Weight436.42 g/mol
Exact Mass436.12
IUPAC Name(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
SMILESCO[C@]1(C)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C24H20O8/c1-24(30-2)16(9-14-5-8-18(26)20(28)11-14)22-21(32-24)12-15(31-23(22)29)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-28H,1-2H3/b6-3+,16-9?/t24-/m1/s1
InChIKeyRNGFLTFOEGMRRY-WFVNIAJTSA-N
XLogP3.93
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.93
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)-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-dihydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
CID 155758617
2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
CID 75990277
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
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
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid
CID 6478847

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one?
The IUPAC name of (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) is (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one.
What is the SMILES notation for (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one?
The canonical SMILES for (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one is CO[C@]1(C)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2C1=Cc1ccc(O)c(O)c1.
What is the InChIKey of (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one?
The InChIKey is RNGFLTFOEGMRRY-WFVNIAJTSA-N. The full InChI is InChI=1S/C24H20O8/c1-24(30-2)16(9-14-5-8-18(26)20(28)11-14)22-21(32-24)12-15(31-23(22)29)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-28H,1-2H3/b6-3+,16-9?/t24-/m1/s1.
What are the key properties of (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one?
(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one has a molecular weight of 436.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one is sourced from PubChem (CID 162944984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).