(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

C26H24O7S2 — CID 70685897

IUPAC(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)CC2S3=O)ccc1O
InChIInChI=1S/C26H24O7S2/c1-14-11-16(3-9-20(14)28)24-22-13-23(35(31,32)33-19-7-5-18(27)6-8-19)26(34(22)30)25(24)17-4-10-21(29)15(2)12-17/h3-12,22-23,26-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1
InChIKeyLILREFDHHFGFQO-XMWURMFISA-N
MW512.61 g/mol
LogP4.01
Rot. Bonds5

About (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70685897) has the molecular formula C26H24O7S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70685897
Molecular FormulaC26H24O7S2
Molecular Weight512.61 g/mol
Exact Mass512.10
IUPAC Name(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)CC2S3=O)ccc1O
InChIInChI=1S/C26H24O7S2/c1-14-11-16(3-9-20(14)28)24-22-13-23(35(31,32)33-19-7-5-18(27)6-8-19)26(34(22)30)25(24)17-4-10-21(29)15(2)12-17/h3-12,22-23,26-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1
InChIKeyLILREFDHHFGFQO-XMWURMFISA-N
XLogP4.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate with MolForge

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Related Compounds

phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70692196
4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
CID 11329744
(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685893
(4-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685895
phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685896
(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70694260
naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70694261
naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70694262
phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70696334
(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70696352
(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70681623
(2-chlorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70690045

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70685897) is (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)CC2S3=O)ccc1O.
What is the InChIKey of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is LILREFDHHFGFQO-XMWURMFISA-N. The full InChI is InChI=1S/C26H24O7S2/c1-14-11-16(3-9-20(14)28)24-22-13-23(35(31,32)33-19-7-5-18(27)6-8-19)26(34(22)30)25(24)17-4-10-21(29)15(2)12-17/h3-12,22-23,26-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1.
What are the key properties of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 512.61 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 70685897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).