phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

C24H20O6S — CID 11582925

IUPACphenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H20O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20-,21+,24+/m1/s1
InChIKeyKRJVPVGVFUQQGQ-DPLHUUCSSA-N
MW436.49 g/mol
LogP3.96
Rot. Bonds5

About phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 11582925) has the molecular formula C24H20O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Namephenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID11582925
Molecular FormulaC24H20O6S
Molecular Weight436.49 g/mol
Exact Mass436.10
IUPAC Namephenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H20O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20-,21+,24+/m1/s1
InChIKeyKRJVPVGVFUQQGQ-DPLHUUCSSA-N
XLogP3.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 11582925) is phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate is O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1.
What is the InChIKey of phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is KRJVPVGVFUQQGQ-DPLHUUCSSA-N. The full InChI is InChI=1S/C24H20O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20-,21+,24+/m1/s1.
What are the key properties of phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 436.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 11582925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).