2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol

C18H23FO5S — CID 23746674

IUPAC2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
SMILESCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c(F)c2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C18H23FO5S/c1-11(7-13-4-6-15(21)14(19)8-13)3-5-16(22)18-12(2)10-25(23,24)17(18)9-20/h4,6-8,16-17,20-22H,3,5,9-10H2,1-2H3/b11-7+/t16-,17+/m1/s1
InChIKeyCZRRTHMPXJDTEV-QZKWLWDQSA-N
MW370.44 g/mol
LogP2.18
Rot. Bonds6

About 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol

2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (PubChem CID 23746674) has the molecular formula C18H23FO5S and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
PubChem CID23746674
Molecular FormulaC18H23FO5S
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC Name2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
SMILESCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c(F)c2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C18H23FO5S/c1-11(7-13-4-6-15(21)14(19)8-13)3-5-16(22)18-12(2)10-25(23,24)17(18)9-20/h4,6-8,16-17,20-22H,3,5,9-10H2,1-2H3/b11-7+/t16-,17+/m1/s1
InChIKeyCZRRTHMPXJDTEV-QZKWLWDQSA-N
XLogP2.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
The IUPAC name of 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (CID 23746674) is 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
The canonical SMILES for 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is CC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c(F)c2)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
The InChIKey is CZRRTHMPXJDTEV-QZKWLWDQSA-N. The full InChI is InChI=1S/C18H23FO5S/c1-11(7-13-4-6-15(21)14(19)8-13)3-5-16(22)18-12(2)10-25(23,24)17(18)9-20/h4,6-8,16-17,20-22H,3,5,9-10H2,1-2H3/b11-7+/t16-,17+/m1/s1.
What are the key properties of 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol has a molecular weight of 370.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is sourced from PubChem (CID 23746674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).