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

C27H30O7S — CID 163137489

IUPAC(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(O[C@@H](CO)c2ccccc2)cc1
InChIInChI=1S/C27H30O7S/c28-19-27(22-5-2-1-3-6-22)34-24-16-9-20(10-17-24)11-18-25(35(31,32)33)7-4-8-26(30)21-12-14-23(29)15-13-21/h1-6,8-10,12-17,25-30H,7,11,18-19H2,(H,31,32,33)/t25-,26+,27-/m0/s1
InChIKeyINGOYNLKYFIMMZ-VJGNERBWSA-N
MW498.60 g/mol
LogP4.37
Rot. Bonds12

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

(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid (PubChem CID 163137489) has the molecular formula C27H30O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid
PubChem CID163137489
Molecular FormulaC27H30O7S
Molecular Weight498.60 g/mol
Exact Mass498.17
IUPAC Name(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(O[C@@H](CO)c2ccccc2)cc1
InChIInChI=1S/C27H30O7S/c28-19-27(22-5-2-1-3-6-22)34-24-16-9-20(10-17-24)11-18-25(35(31,32)33)7-4-8-26(30)21-12-14-23(29)15-13-21/h1-6,8-10,12-17,25-30H,7,11,18-19H2,(H,31,32,33)/t25-,26+,27-/m0/s1
InChIKeyINGOYNLKYFIMMZ-VJGNERBWSA-N
XLogP4.37
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.37
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

(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162887994
(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 24769971
7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162968711
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162968713
(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 163138503
(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-hydroxy-1-phenylethoxy)phenyl]sulfonylphenol
CID 15250469
3-[4-(2-hydroxy-1-phenylethoxy)phenyl]sulfonylphenol
CID 149162493
4-(3-hydroxy-3-phenylpropyl)phenol
CID 54456955
4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
CID 90229708
4-(3,3,3-trifluoro-1-phenylpropoxy)phenol
CID 171108425

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid?
The IUPAC name of (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid (CID 163137489) is (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid.
What is the SMILES notation for (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid?
The canonical SMILES for (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid is O=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(O[C@@H](CO)c2ccccc2)cc1.
What is the InChIKey of (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid?
The InChIKey is INGOYNLKYFIMMZ-VJGNERBWSA-N. The full InChI is InChI=1S/C27H30O7S/c28-19-27(22-5-2-1-3-6-22)34-24-16-9-20(10-17-24)11-18-25(35(31,32)33)7-4-8-26(30)21-12-14-23(29)15-13-21/h1-6,8-10,12-17,25-30H,7,11,18-19H2,(H,31,32,33)/t25-,26+,27-/m0/s1.
What are the key properties of (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid?
(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid has a molecular weight of 498.60 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid is sourced from PubChem (CID 163137489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).