(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid

C24H20O4S — CID 59109905

IUPAC(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc([C@@H]2c3ccc(O)cc3SC[C@@H]2c2ccc(O)cc2)c1
InChIInChI=1S/C24H20O4S/c25-18-7-5-16(6-8-18)21-14-29-22-13-19(26)9-10-20(22)24(21)17-3-1-2-15(12-17)4-11-23(27)28/h1-13,21,24-26H,14H2,(H,27,28)/b11-4+/t21-,24-/m1/s1
InChIKeyKDWLHYTXEHSDIA-AFXSGLCSSA-N
MW404.49 g/mol
LogP5.22
Rot. Bonds4

About (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid (PubChem CID 59109905) has the molecular formula C24H20O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
PubChem CID59109905
Molecular FormulaC24H20O4S
Molecular Weight404.49 g/mol
Exact Mass404.11
IUPAC Name(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc([C@@H]2c3ccc(O)cc3SC[C@@H]2c2ccc(O)cc2)c1
InChIInChI=1S/C24H20O4S/c25-18-7-5-16(6-8-18)21-14-29-22-13-19(26)9-10-20(22)24(21)17-3-1-2-15(12-17)4-11-23(27)28/h1-13,21,24-26H,14H2,(H,27,28)/b11-4+/t21-,24-/m1/s1
InChIKeyKDWLHYTXEHSDIA-AFXSGLCSSA-N
XLogP5.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid (CID 59109905) is (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc([C@@H]2c3ccc(O)cc3SC[C@@H]2c2ccc(O)cc2)c1.
What is the InChIKey of (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is KDWLHYTXEHSDIA-AFXSGLCSSA-N. The full InChI is InChI=1S/C24H20O4S/c25-18-7-5-16(6-8-18)21-14-29-22-13-19(26)9-10-20(22)24(21)17-3-1-2-15(12-17)4-11-23(27)28/h1-13,21,24-26H,14H2,(H,27,28)/b11-4+/t21-,24-/m1/s1.
What are the key properties of (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 404.49 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59109905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).