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]propanoic acid

C24H26FNO7S — CID 18888114

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]propanoic acid
SMILESCC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=O)O
InChIInChI=1S/C24H26FNO7S/c1-13(22(28)29)31-21-19(26-14(2)27)24(34-17-10-8-16(25)9-11-17)32-18-12-30-23(33-20(18)21)15-6-4-3-5-7-15/h3-11,13,18-21,23-24H,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyCBRXISQINZSYBH-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.12
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]propanoic 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]propanoic acid (PubChem CID 18888114) has the molecular formula C24H26FNO7S and a molecular weight of 491.54 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]propanoic 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]propanoic acid
PubChem CID18888114
Molecular FormulaC24H26FNO7S
Molecular Weight491.54 g/mol
Exact Mass491.14
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]propanoic acid
SMILESCC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=O)O
InChIInChI=1S/C24H26FNO7S/c1-13(22(28)29)31-21-19(26-14(2)27)24(34-17-10-8-16(25)9-11-17)32-18-12-30-23(33-20(18)21)15-6-4-3-5-7-15/h3-11,13,18-21,23-24H,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyCBRXISQINZSYBH-UHFFFAOYSA-N
XLogP3.12
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.12
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]propanoic 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]propanoic 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]propanoic acid (CID 18888114) 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]propanoic 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]propanoic 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]propanoic acid is CC(=O)NC1C(Sc2ccc(F)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=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]propanoic acid?
The InChIKey is CBRXISQINZSYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO7S/c1-13(22(28)29)31-21-19(26-14(2)27)24(34-17-10-8-16(25)9-11-17)32-18-12-30-23(33-20(18)21)15-6-4-3-5-7-15/h3-11,13,18-21,23-24H,12H2,1-2H3,(H,26,27)(H,28,29).
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]propanoic 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]propanoic acid has a molecular weight of 491.54 g/mol, XLogP of 3.12, 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]propanoic acid is sourced from PubChem (CID 18888114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).