(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

C31H34O7 — CID 46236212

IUPAC(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
SMILESCOc1cc(/C=C(\C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C31H34O7/c1-19-23(31(2,3)15-14-24(19)32)9-13-26(34)22(16-21-8-12-28(36)30(18-21)38-5)25(33)10-6-20-7-11-27(35)29(17-20)37-4/h6-13,16-18,24,32,35-36H,14-15H2,1-5H3/b10-6+,13-9+,22-16-
InChIKeyVQQGNSZDMKVBQI-FUWKMKCDSA-N
MW518.61 g/mol
LogP5.40
Rot. Bonds9

About (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

(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 (PubChem CID 46236212) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46236212
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name(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
SMILESCOc1cc(/C=C(\C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C31H34O7/c1-19-23(31(2,3)15-14-24(19)32)9-13-26(34)22(16-21-8-12-28(36)30(18-21)38-5)25(33)10-6-20-7-11-27(35)29(17-20)37-4/h6-13,16-18,24,32,35-36H,14-15H2,1-5H3/b10-6+,13-9+,22-16-
InChIKeyVQQGNSZDMKVBQI-FUWKMKCDSA-N
XLogP5.40
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(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
4-[(9-ethylcarbazol-3-yl)methylidene]-1-(4-hydroxy-3-methoxyphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 74974644
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methylhepta-1,4,6-trien-3-one
CID 15941759
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315483
(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one
CID 56663003
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C(\C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (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?
The InChIKey is VQQGNSZDMKVBQI-FUWKMKCDSA-N. The full InChI is InChI=1S/C31H34O7/c1-19-23(31(2,3)15-14-24(19)32)9-13-26(34)22(16-21-8-12-28(36)30(18-21)38-5)25(33)10-6-20-7-11-27(35)29(17-20)37-4/h6-13,16-18,24,32,35-36H,14-15H2,1-5H3/b10-6+,13-9+,22-16-.
What are the key properties of (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?
(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 has a molecular weight of 518.61 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46236212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).