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

C23H24O8 — CID 56940959

IUPAC(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one
SMILESCOc1cc(/C=C2\COC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIInChI=1S/C23H24O8/c1-27-17-7-13(8-18(28-2)22(17)25)5-15-11-31-12-16(21(15)24)6-14-9-19(29-3)23(26)20(10-14)30-4/h5-10,25-26H,11-12H2,1-4H3/b15-5+,16-6+
InChIKeyCLBHDGUZMZFUBV-IAGONARPSA-N
MW428.44 g/mol
LogP3.20
Rot. Bonds6

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

(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one (PubChem CID 56940959) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one
PubChem CID56940959
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one
SMILESCOc1cc(/C=C2\COC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIInChI=1S/C23H24O8/c1-27-17-7-13(8-18(28-2)22(17)25)5-15-11-31-12-16(21(15)24)6-14-9-19(29-3)23(26)20(10-14)30-4/h5-10,25-26H,11-12H2,1-4H3/b15-5+,16-6+
InChIKeyCLBHDGUZMZFUBV-IAGONARPSA-N
XLogP3.20
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one 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

5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one
CID 72802691
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
CID 121461091
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
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 155216963
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 57041223
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
CID 6474889
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
CID 155927722
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one (CID 56940959) is (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one is COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O.
What is the InChIKey of (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one?
The InChIKey is CLBHDGUZMZFUBV-IAGONARPSA-N. The full InChI is InChI=1S/C23H24O8/c1-27-17-7-13(8-18(28-2)22(17)25)5-15-11-31-12-16(21(15)24)6-14-9-19(29-3)23(26)20(10-14)30-4/h5-10,25-26H,11-12H2,1-4H3/b15-5+,16-6+.
What are the key properties of (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one has a molecular weight of 428.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 56940959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).