(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid

C31H36O6S — CID 162831832

IUPAC(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](C/C=C/[C@@H](O)c1ccc(O)cc1)CCc1ccc(OC2(c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C31H36O6S/c32-27-17-15-25(16-18-27)30(33)11-7-10-29(38(34,35)36)21-14-24-12-19-28(20-13-24)37-31(22-5-2-6-23-31)26-8-3-1-4-9-26/h1,3-4,7-9,11-13,15-20,29-30,32-33H,2,5-6,10,14,21-23H2,(H,34,35,36)/b11-7+/t29-,30+/m0/s1
InChIKeyOSRRKXRQVJAWPM-SSITZJICSA-N
MW536.69 g/mol
LogP6.50
Rot. Bonds11

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

(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid (PubChem CID 162831832) has the molecular formula C31H36O6S and a molecular weight of 536.69 g/mol. Its IUPAC name is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid
PubChem CID162831832
Molecular FormulaC31H36O6S
Molecular Weight536.69 g/mol
Exact Mass536.22
IUPAC Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)[C@@H](C/C=C/[C@@H](O)c1ccc(O)cc1)CCc1ccc(OC2(c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C31H36O6S/c32-27-17-15-25(16-18-27)30(33)11-7-10-29(38(34,35)36)21-14-24-12-19-28(20-13-24)37-31(22-5-2-6-23-31)26-8-3-1-4-9-26/h1,3-4,7-9,11-13,15-20,29-30,32-33H,2,5-6,10,14,21-23H2,(H,34,35,36)/b11-7+/t29-,30+/m0/s1
InChIKeyOSRRKXRQVJAWPM-SSITZJICSA-N
XLogP6.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162833757
(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
(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-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162887994
(1-phenylcyclohexyl) hydrogen sulfate
CID 87154592
4-(3-hydroxy-3-phenylpropyl)phenol
CID 54456955
4-[1-(1-hydroxyethoxy)cyclohexyl]phenol
CID 169012968
4-[1-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 13030783
1-(1-methoxycycloheptyl)-3-phenylpropan-1-ol
CID 116755787

Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
The IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid (CID 162831832) is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid.
What is the SMILES notation for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
The canonical SMILES for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid is O=S(=O)(O)[C@@H](C/C=C/[C@@H](O)c1ccc(O)cc1)CCc1ccc(OC2(c3ccccc3)CCCCC2)cc1.
What is the InChIKey of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
The InChIKey is OSRRKXRQVJAWPM-SSITZJICSA-N. The full InChI is InChI=1S/C31H36O6S/c32-27-17-15-25(16-18-27)30(33)11-7-10-29(38(34,35)36)21-14-24-12-19-28(20-13-24)37-31(22-5-2-6-23-31)26-8-3-1-4-9-26/h1,3-4,7-9,11-13,15-20,29-30,32-33H,2,5-6,10,14,21-23H2,(H,34,35,36)/b11-7+/t29-,30+/m0/s1.
What are the key properties of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid has a molecular weight of 536.69 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid is sourced from PubChem (CID 162831832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).