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

C31H38O6S — CID 162887994

IUPAC(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
SMILESCCCCC[C@H](Oc1ccc(CC[C@H](C/C=C/[C@@H](O)c2ccc(O)cc2)S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H38O6S/c1-2-3-5-13-31(26-9-6-4-7-10-26)37-28-21-14-24(15-22-28)16-23-29(38(34,35)36)11-8-12-30(33)25-17-19-27(32)20-18-25/h4,6-10,12,14-15,17-22,29-33H,2-3,5,11,13,16,23H2,1H3,(H,34,35,36)/b12-8+/t29-,30+,31-/m0/s1
InChIKeyBGQYJDSEIHLVIX-FMFHSCHXSA-N
MW538.71 g/mol
LogP6.96
Rot. Bonds15

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

(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid (PubChem CID 162887994) has the molecular formula C31H38O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
PubChem CID162887994
Molecular FormulaC31H38O6S
Molecular Weight538.71 g/mol
Exact Mass538.24
IUPAC Name(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
SMILESCCCCC[C@H](Oc1ccc(CC[C@H](C/C=C/[C@@H](O)c2ccc(O)cc2)S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H38O6S/c1-2-3-5-13-31(26-9-6-4-7-10-26)37-28-21-14-24(15-22-28)16-23-29(38(34,35)36)11-8-12-30(33)25-17-19-27(32)20-18-25/h4,6-10,12,14-15,17-22,29-33H,2-3,5,11,13,16,23H2,1H3,(H,34,35,36)/b12-8+/t29-,30+,31-/m0/s1
InChIKeyBGQYJDSEIHLVIX-FMFHSCHXSA-N
XLogP6.96
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 163137489
(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
(E)-1-phenyloct-2-en-1-ol
CID 10822082
5-(4-ethylphenoxy)-5-phenylpentan-1-amine
CID 118528023
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
1-methoxy-1-phenylpentadecane-4,6-disulfonic acid
CID 87532940

Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid?
The IUPAC name of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid (CID 162887994) is (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid.
What is the SMILES notation for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid?
The canonical SMILES for (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid is CCCCC[C@H](Oc1ccc(CC[C@H](C/C=C/[C@@H](O)c2ccc(O)cc2)S(=O)(=O)O)cc1)c1ccccc1.
What is the InChIKey of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid?
The InChIKey is BGQYJDSEIHLVIX-FMFHSCHXSA-N. The full InChI is InChI=1S/C31H38O6S/c1-2-3-5-13-31(26-9-6-4-7-10-26)37-28-21-14-24(15-22-28)16-23-29(38(34,35)36)11-8-12-30(33)25-17-19-27(32)20-18-25/h4,6-10,12,14-15,17-22,29-33H,2-3,5,11,13,16,23H2,1H3,(H,34,35,36)/b12-8+/t29-,30+,31-/m0/s1.
What are the key properties of (E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid?
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid has a molecular weight of 538.71 g/mol, XLogP of 6.96, 15 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-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid is sourced from PubChem (CID 162887994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).