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

C24H26ClNO7S — CID 18888115

IUPAC2-[[7-acetamido-6-(4-chlorophenyl)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(Cl)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=O)O
InChIInChI=1S/C24H26ClNO7S/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)
InChIKeyHRCTUXXIUHGWNW-UHFFFAOYSA-N
MW507.99 g/mol
LogP3.63
Rot. Bonds7

About 2-[[7-acetamido-6-(4-chlorophenyl)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-chlorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 18888115) has the molecular formula C24H26ClNO7S and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[[7-acetamido-6-(4-chlorophenyl)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-chlorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID18888115
Molecular FormulaC24H26ClNO7S
Molecular Weight507.99 g/mol
Exact Mass507.11
IUPAC Name2-[[7-acetamido-6-(4-chlorophenyl)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(Cl)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=O)O
InChIInChI=1S/C24H26ClNO7S/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)
InChIKeyHRCTUXXIUHGWNW-UHFFFAOYSA-N
XLogP3.63
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.99
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-acetamido-6-(4-chlorophenyl)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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Related Compounds

2-[[(4aR,6S,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 56607150
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124761654
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11924200
(2S)-2-[[(2S,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 40951068
(2R)-2-[[(2R,4aS,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 98091953
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124645168
2-[[7-acetamido-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888102
2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888124
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
(2S)-2-[[(2R,4aS,6R,7S,8R,8aR)-7-acetamido-6-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 11885751
2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
CID 102576482
[(4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102047247

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-6-(4-chlorophenyl)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-chlorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 18888115) is 2-[[7-acetamido-6-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=O)O.
What is the InChIKey of 2-[[7-acetamido-6-(4-chlorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is HRCTUXXIUHGWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO7S/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-chlorophenyl)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-chlorophenyl)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 507.99 g/mol, XLogP of 3.63, 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-chlorophenyl)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 18888115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).