(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one

C27H31BO8 — CID 101465714

IUPAC(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c(B3OC(C)(C)C(C)(C)O3)c2)ccc1O
InChIInChI=1S/C27H31BO8/c1-26(2)27(3,4)36-28(35-26)21-13-18(15-24(34-6)25(21)32)8-11-20(30)16-19(29)10-7-17-9-12-22(31)23(14-17)33-5/h7-16,30-32H,1-6H3/b10-7+,11-8+,20-16-
InChIKeyMGUWJAWXLJCJNR-DDUUWMIMSA-N
MW494.35 g/mol
LogP4.15
Rot. Bonds8

About (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one (PubChem CID 101465714) has the molecular formula C27H31BO8 and a molecular weight of 494.35 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one
PubChem CID101465714
Molecular FormulaC27H31BO8
Molecular Weight494.35 g/mol
Exact Mass494.21
IUPAC Name(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c(B3OC(C)(C)C(C)(C)O3)c2)ccc1O
InChIInChI=1S/C27H31BO8/c1-26(2)27(3,4)36-28(35-26)21-13-18(15-24(34-6)25(21)32)8-11-20(30)16-19(29)10-7-17-9-12-22(31)23(14-17)33-5/h7-16,30-32H,1-6H3/b10-7+,11-8+,20-16-
InChIKeyMGUWJAWXLJCJNR-DDUUWMIMSA-N
XLogP4.15
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one with MolForge

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Related Compounds

bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(4Z)-5-hydroxy-7-(4-hydroxy-3-(125I)iodo-5-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 165367501
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,4,6-trien-3-one
CID 118672521
5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 163043519
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one (CID 101465714) is (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c(B3OC(C)(C)C(C)(C)O3)c2)ccc1O.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one?
The InChIKey is MGUWJAWXLJCJNR-DDUUWMIMSA-N. The full InChI is InChI=1S/C27H31BO8/c1-26(2)27(3,4)36-28(35-26)21-13-18(15-24(34-6)25(21)32)8-11-20(30)16-19(29)10-7-17-9-12-22(31)23(14-17)33-5/h7-16,30-32H,1-6H3/b10-7+,11-8+,20-16-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one has a molecular weight of 494.35 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 101465714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).