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

C21H26O7S — CID 163138503

IUPAC(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCCO)cc1
InChIInChI=1S/C21H26O7S/c22-14-15-28-19-11-4-16(5-12-19)6-13-20(29(25,26)27)2-1-3-21(24)17-7-9-18(23)10-8-17/h1,3-5,7-12,20-24H,2,6,13-15H2,(H,25,26,27)/t20-,21+/m0/s1
InChIKeyIWTIUZPWUKCFFV-LEWJYISDSA-N
MW422.50 g/mol
LogP2.63
Rot. Bonds11

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

(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid (PubChem CID 163138503) has the molecular formula C21H26O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
PubChem CID163138503
Molecular FormulaC21H26O7S
Molecular Weight422.50 g/mol
Exact Mass422.14
IUPAC Name(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCCO)cc1
InChIInChI=1S/C21H26O7S/c22-14-15-28-19-11-4-16(5-12-19)6-13-20(29(25,26)27)2-1-3-21(24)17-7-9-18(23)10-8-17/h1,3-5,7-12,20-24H,2,6,13-15H2,(H,25,26,27)/t20-,21+/m0/s1
InChIKeyIWTIUZPWUKCFFV-LEWJYISDSA-N
XLogP2.63
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.63
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)-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-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-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162833757
(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-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162831832
4-[4-(2-hydroxyethoxy)phenyl]butan-2-ol
CID 43504158
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
2-[4-(2-aminooxyethyl)phenoxy]ethanol
CID 117286926
7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid
CID 163097350
2-(4-chlorophenoxy)ethanol;methanesulfonic acid
CID 71365177

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
The IUPAC name of (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid (CID 163138503) is (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid.
What is the SMILES notation for (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
The canonical SMILES for (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid is O=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCCO)cc1.
What is the InChIKey of (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
The InChIKey is IWTIUZPWUKCFFV-LEWJYISDSA-N. The full InChI is InChI=1S/C21H26O7S/c22-14-15-28-19-11-4-16(5-12-19)6-13-20(29(25,26)27)2-1-3-21(24)17-7-9-18(23)10-8-17/h1,3-5,7-12,20-24H,2,6,13-15H2,(H,25,26,27)/t20-,21+/m0/s1.
What are the key properties of (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid has a molecular weight of 422.50 g/mol, XLogP of 2.63, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid is sourced from PubChem (CID 163138503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).