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

C30H34O6S — CID 162833757

IUPAC(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)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)CCCC2)cc1
InChIInChI=1S/C30H34O6S/c31-26-16-14-24(15-17-26)29(32)10-6-9-28(37(33,34)35)20-13-23-11-18-27(19-12-23)36-30(21-4-5-22-30)25-7-2-1-3-8-25/h1-3,6-8,10-12,14-19,28-29,31-32H,4-5,9,13,20-22H2,(H,33,34,35)/b10-6+/t28-,29+/m0/s1
InChIKeyHDZXPKHVHRZTMI-VDZXTTKSSA-N
MW522.66 g/mol
LogP6.11
Rot. Bonds11

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

(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid (PubChem CID 162833757) has the molecular formula C30H34O6S and a molecular weight of 522.66 g/mol. Its IUPAC name is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid
PubChem CID162833757
Molecular FormulaC30H34O6S
Molecular Weight522.66 g/mol
Exact Mass522.21
IUPAC Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)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)CCCC2)cc1
InChIInChI=1S/C30H34O6S/c31-26-16-14-24(15-17-26)29(32)10-6-9-28(37(33,34)35)20-13-23-11-18-27(19-12-23)36-30(21-4-5-22-30)25-7-2-1-3-8-25/h1-3,6-8,10-12,14-19,28-29,31-32H,4-5,9,13,20-22H2,(H,33,34,35)/b10-6+/t28-,29+/m0/s1
InChIKeyHDZXPKHVHRZTMI-VDZXTTKSSA-N
XLogP6.11
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.11
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-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162831832
(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-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 13030783
4-(1-phenylcyclobutyl)oxybenzonitrile
CID 159749634
(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid
CID 163149427

Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
The IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid (CID 162833757) is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid.
What is the SMILES notation for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
The canonical SMILES for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)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)CCCC2)cc1.
What is the InChIKey of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
The InChIKey is HDZXPKHVHRZTMI-VDZXTTKSSA-N. The full InChI is InChI=1S/C30H34O6S/c31-26-16-14-24(15-17-26)29(32)10-6-9-28(37(33,34)35)20-13-23-11-18-27(19-12-23)36-30(21-4-5-22-30)25-7-2-1-3-8-25/h1-3,6-8,10-12,14-19,28-29,31-32H,4-5,9,13,20-22H2,(H,33,34,35)/b10-6+/t28-,29+/m0/s1.
What are the key properties of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid?
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid has a molecular weight of 522.66 g/mol, XLogP of 6.11, 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-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid is sourced from PubChem (CID 162833757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).