(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one

C22H22O4 — CID 122595661

IUPAC(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O
InChIInChI=1S/C22H22O4/c1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23/h5-12,23-25H,2-4,13H2,1H3/b17-10+,18-11+
InChIKeyBRUNMWQDISKHCA-ODPUSEOTSA-N
MW350.41 g/mol
LogP4.12
Rot. Bonds3

About (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one (PubChem CID 122595661) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one
PubChem CID122595661
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O
InChIInChI=1S/C22H22O4/c1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23/h5-12,23-25H,2-4,13H2,1H3/b17-10+,18-11+
InChIKeyBRUNMWQDISKHCA-ODPUSEOTSA-N
XLogP4.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one (CID 122595661) is (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one is Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O.
What is the InChIKey of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is BRUNMWQDISKHCA-ODPUSEOTSA-N. The full InChI is InChI=1S/C22H22O4/c1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23/h5-12,23-25H,2-4,13H2,1H3/b17-10+,18-11+.
What are the key properties of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 350.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 122595661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).