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

C27H31NO8 — CID 4967518

IUPAC2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESC=CCc1ccccc1OC1OC2COC(c3ccccc3)OC2C(OC(C)C(=O)O)C1NC(C)=O
InChIInChI=1S/C27H31NO8/c1-4-10-18-11-8-9-14-20(18)34-27-22(28-17(3)29)24(33-16(2)25(30)31)23-21(35-27)15-32-26(36-23)19-12-6-5-7-13-19/h4-9,11-14,16,21-24,26-27H,1,10,15H2,2-3H3,(H,28,29)(H,30,31)
InChIKeyXIRIOEZOHQXKRW-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.00
Rot. Bonds9

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

2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 4967518) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID4967518
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESC=CCc1ccccc1OC1OC2COC(c3ccccc3)OC2C(OC(C)C(=O)O)C1NC(C)=O
InChIInChI=1S/C27H31NO8/c1-4-10-18-11-8-9-14-20(18)34-27-22(28-17(3)29)24(33-16(2)25(30)31)23-21(35-27)15-32-26(36-23)19-12-6-5-7-13-19/h4-9,11-14,16,21-24,26-27H,1,10,15H2,2-3H3,(H,28,29)(H,30,31)
InChIKeyXIRIOEZOHQXKRW-UHFFFAOYSA-N
XLogP3.00
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-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-2-phenyl-6-(2-prop-2-enylphenoxy)-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-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 4967518) is 2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-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-2-phenyl-6-(2-prop-2-enylphenoxy)-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-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is C=CCc1ccccc1OC1OC2COC(c3ccccc3)OC2C(OC(C)C(=O)O)C1NC(C)=O.
What is the InChIKey of 2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is XIRIOEZOHQXKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO8/c1-4-10-18-11-8-9-14-20(18)34-27-22(28-17(3)29)24(33-16(2)25(30)31)23-21(35-27)15-32-26(36-23)19-12-6-5-7-13-19/h4-9,11-14,16,21-24,26-27H,1,10,15H2,2-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 497.54 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-2-phenyl-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 4967518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).