2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol

C24H27FO6S — CID 23746675

IUPAC2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccc2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C24H27FO6S/c1-31-14-19-15-32(29,30)23(13-26)24(19)22(28)10-8-18(17-5-3-2-4-6-17)11-16-7-9-21(27)20(25)12-16/h2-7,9,11-12,22-23,26-28H,8,10,13-15H2,1H3/b18-11-/t22-,23+/m1/s1
InChIKeyYEHOQKCXCBIYFT-CWHOZVNYSA-N
MW462.54 g/mol
LogP2.95
Rot. Bonds9

About 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol

2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol (PubChem CID 23746675) has the molecular formula C24H27FO6S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol
PubChem CID23746675
Molecular FormulaC24H27FO6S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccc2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C24H27FO6S/c1-31-14-19-15-32(29,30)23(13-26)24(19)22(28)10-8-18(17-5-3-2-4-6-17)11-16-7-9-21(27)20(25)12-16/h2-7,9,11-12,22-23,26-28H,8,10,13-15H2,1H3/b18-11-/t22-,23+/m1/s1
InChIKeyYEHOQKCXCBIYFT-CWHOZVNYSA-N
XLogP2.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
The IUPAC name of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol (CID 23746675) is 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol is COCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccc2)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
The InChIKey is YEHOQKCXCBIYFT-CWHOZVNYSA-N. The full InChI is InChI=1S/C24H27FO6S/c1-31-14-19-15-32(29,30)23(13-26)24(19)22(28)10-8-18(17-5-3-2-4-6-17)11-16-7-9-21(27)20(25)12-16/h2-7,9,11-12,22-23,26-28H,8,10,13-15H2,1H3/b18-11-/t22-,23+/m1/s1.
What are the key properties of 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol has a molecular weight of 462.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 23746675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).