(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione

C23H28O5 — CID 46236215

IUPAC(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/C2=C(C)C(O)CCC2(C)C)ccc1O
InChIInChI=1S/C23H28O5/c1-15-19(23(2,3)12-11-20(15)26)9-8-18(25)14-17(24)7-5-16-6-10-21(27)22(13-16)28-4/h5-10,13,20,26-27H,11-12,14H2,1-4H3/b7-5+,9-8+
InChIKeyATOLIZAHPACLFT-ZIRGRKGMSA-N
MW384.47 g/mol
LogP4.00
Rot. Bonds7

About (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione (PubChem CID 46236215) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
PubChem CID46236215
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/C2=C(C)C(O)CCC2(C)C)ccc1O
InChIInChI=1S/C23H28O5/c1-15-19(23(2,3)12-11-20(15)26)9-8-18(25)14-17(24)7-5-16-6-10-21(27)22(13-16)28-4/h5-10,13,20,26-27H,11-12,14H2,1-4H3/b7-5+,9-8+
InChIKeyATOLIZAHPACLFT-ZIRGRKGMSA-N
XLogP4.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4Z,6E)-1-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 46236212
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione (CID 46236215) is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/C2=C(C)C(O)CCC2(C)C)ccc1O.
What is the InChIKey of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is ATOLIZAHPACLFT-ZIRGRKGMSA-N. The full InChI is InChI=1S/C23H28O5/c1-15-19(23(2,3)12-11-20(15)26)9-8-18(25)14-17(24)7-5-16-6-10-21(27)22(13-16)28-4/h5-10,13,20,26-27H,11-12,14H2,1-4H3/b7-5+,9-8+.
What are the key properties of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 384.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 46236215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).