2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

C23H24FNO7S — CID 18888195

IUPAC2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O
InChIInChI=1S/C23H24FNO7S/c1-13(26)25-19-21(29-12-18(27)28)20-17(11-30-22(32-20)14-5-3-2-4-6-14)31-23(19)33-16-9-7-15(24)8-10-16/h2-10,17,19-23H,11-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyHBRUDNMXSAHFDN-UHFFFAOYSA-N
MW477.51 g/mol
LogP2.73
Rot. Bonds7

About 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (PubChem CID 18888195) has the molecular formula C23H24FNO7S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
PubChem CID18888195
Molecular FormulaC23H24FNO7S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O
InChIInChI=1S/C23H24FNO7S/c1-13(26)25-19-21(29-12-18(27)28)20-17(11-30-22(32-20)14-5-3-2-4-6-14)31-23(19)33-16-9-7-15(24)8-10-16/h2-10,17,19-23H,11-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyHBRUDNMXSAHFDN-UHFFFAOYSA-N
XLogP2.73
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (CID 18888195) is 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is CC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O.
What is the InChIKey of 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The InChIKey is HBRUDNMXSAHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO7S/c1-13(26)25-19-21(29-12-18(27)28)20-17(11-30-22(32-20)14-5-3-2-4-6-14)31-23(19)33-16-9-7-15(24)8-10-16/h2-10,17,19-23H,11-12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid has a molecular weight of 477.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-6-(4-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is sourced from PubChem (CID 18888195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).