(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one

C39H38O10 — CID 22297482

IUPAC(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one
SMILESCOc1cc(C(O)C(CC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/CC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O
InChIInChI=1S/C39H38O10/c1-46-34-23-28(13-20-33(34)44)38(45)35(24-32(43)19-12-26-10-17-31(42)18-11-26)49-39-36(47-2)21-27(22-37(39)48-3)5-4-6-29(40)14-7-25-8-15-30(41)16-9-25/h4-5,7-23,35,38,41-42,44-45H,6,24H2,1-3H3/b5-4+,14-7+,19-12+
InChIKeyHMCLCHZMDKKLMC-BSILXMBUSA-N
MW666.72 g/mol
LogP6.67
Rot. Bonds16

About (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one

(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one (PubChem CID 22297482) has the molecular formula C39H38O10 and a molecular weight of 666.72 g/mol. Its IUPAC name is (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one.

Molecular Properties

Compound Name(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one
PubChem CID22297482
Molecular FormulaC39H38O10
Molecular Weight666.72 g/mol
Exact Mass666.25
IUPAC Name(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one
SMILESCOc1cc(C(O)C(CC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/CC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O
InChIInChI=1S/C39H38O10/c1-46-34-23-28(13-20-33(34)44)38(45)35(24-32(43)19-12-26-10-17-31(42)18-11-26)49-39-36(47-2)21-27(22-37(39)48-3)5-4-6-29(40)14-7-25-8-15-30(41)16-9-25/h4-5,7-23,35,38,41-42,44-45H,6,24H2,1-3H3/b5-4+,14-7+,19-12+
InChIKeyHMCLCHZMDKKLMC-BSILXMBUSA-N
XLogP6.67
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-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

(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
CID 141480081
3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 75614514
7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione
CID 91344593
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
CID 174827534
CID 174827534
4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 163189735

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one?
The IUPAC name of (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one (CID 22297482) is (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one.
What is the SMILES notation for (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one?
The canonical SMILES for (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one is COc1cc(C(O)C(CC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/CC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O.
What is the InChIKey of (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one?
The InChIKey is HMCLCHZMDKKLMC-BSILXMBUSA-N. The full InChI is InChI=1S/C39H38O10/c1-46-34-23-28(13-20-33(34)44)38(45)35(24-32(43)19-12-26-10-17-31(42)18-11-26)49-39-36(47-2)21-27(22-37(39)48-3)5-4-6-29(40)14-7-25-8-15-30(41)16-9-25/h4-5,7-23,35,38,41-42,44-45H,6,24H2,1-3H3/b5-4+,14-7+,19-12+.
What are the key properties of (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one?
(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one has a molecular weight of 666.72 g/mol, XLogP of 6.67, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one is sourced from PubChem (CID 22297482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).