(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid

C26H28O7S — CID 162968713

IUPAC(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](C/C=C/[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2O)cc1
InChIInChI=1S/C26H28O7S/c27-22-13-11-20(12-14-22)25(28)7-3-5-24(34(30,31)32)17-10-19-8-15-23(16-9-19)33-18-21-4-1-2-6-26(21)29/h1-4,6-9,11-16,24-25,27-29H,5,10,17-18H2,(H,30,31,32)/b7-3+/t24-,25+/m0/s1
InChIKeyOSASYAPWYOFJBK-GHZKHFFLSA-N
MW484.57 g/mol
LogP4.55
Rot. Bonds11

About (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid

(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid (PubChem CID 162968713) has the molecular formula C26H28O7S and a molecular weight of 484.57 g/mol. Its IUPAC name is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
PubChem CID162968713
Molecular FormulaC26H28O7S
Molecular Weight484.57 g/mol
Exact Mass484.16
IUPAC Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](C/C=C/[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2O)cc1
InChIInChI=1S/C26H28O7S/c27-22-13-11-20(12-14-22)25(28)7-3-5-24(34(30,31)32)17-10-19-8-15-23(16-9-19)33-18-21-4-1-2-6-26(21)29/h1-4,6-9,11-16,24-25,27-29H,5,10,17-18H2,(H,30,31,32)/b7-3+/t24-,25+/m0/s1
InChIKeyOSASYAPWYOFJBK-GHZKHFFLSA-N
XLogP4.55
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162968711
(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 24769971
(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 163138503
(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 163137489
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162887994
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162833757
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162831832
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
4-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]but-2-en-1-ol
CID 56980555
4-[1-amino-3-[4-[(2-methylphenyl)methoxy]phenyl]propan-2-yl]phenol
CID 112539060
3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
CID 114795255
2-[(4-butylphenoxy)methyl]benzaldehyde
CID 87366786

Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid?
The IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid (CID 162968713) is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid.
What is the SMILES notation for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid?
The canonical SMILES for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid is O=S(=O)(O)[C@@H](C/C=C/[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCc2ccccc2O)cc1.
What is the InChIKey of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid?
The InChIKey is OSASYAPWYOFJBK-GHZKHFFLSA-N. The full InChI is InChI=1S/C26H28O7S/c27-22-13-11-20(12-14-22)25(28)7-3-5-24(34(30,31)32)17-10-19-8-15-23(16-9-19)33-18-21-4-1-2-6-26(21)29/h1-4,6-9,11-16,24-25,27-29H,5,10,17-18H2,(H,30,31,32)/b7-3+/t24-,25+/m0/s1.
What are the key properties of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid?
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid has a molecular weight of 484.57 g/mol, XLogP of 4.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid is sourced from PubChem (CID 162968713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).