(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one

C19H16O6 — CID 6474889

IUPAC(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)COC/C1=C\c1ccc(O)c(O)c1
InChIInChI=1S/C19H16O6/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,20-23H,9-10H2/b13-5+,14-6+
InChIKeyWJXMHIODWHBGHP-ACFHMISVSA-N
MW340.33 g/mol
LogP2.58
Rot. Bonds2

About (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one

(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one (PubChem CID 6474889) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
PubChem CID6474889
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)COC/C1=C\c1ccc(O)c(O)c1
InChIInChI=1S/C19H16O6/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,20-23H,9-10H2/b13-5+,14-6+
InChIKeyWJXMHIODWHBGHP-ACFHMISVSA-N
XLogP2.58
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one
CID 122182397
2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one
CID 171340810
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one
CID 6474892
2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
CID 141291740
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one
CID 56940959
(5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one
CID 162932779
[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate
CID 73212812
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
CID 52771945

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one (CID 6474889) is (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one is O=C1/C(=C/c2ccc(O)c(O)c2)COC/C1=C\c1ccc(O)c(O)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one?
The InChIKey is WJXMHIODWHBGHP-ACFHMISVSA-N. The full InChI is InChI=1S/C19H16O6/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,20-23H,9-10H2/b13-5+,14-6+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one has a molecular weight of 340.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 6474889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).