2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C29H33NO9 — CID 18888094

IUPAC2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)NC1C(Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)OC2COC(C)(C)OC2C1OC(C)C(=O)O
InChIInChI=1S/C29H33NO9/c1-17(27(33)34)36-26-24(30-18(2)31)28(38-23-16-35-29(3,4)39-25(23)26)37-21-13-10-19(11-14-21)12-15-22(32)20-8-6-5-7-9-20/h5-15,17,23-26,28H,16H2,1-4H3,(H,30,31)(H,33,34)/b15-12+
InChIKeyBOYLSNZDKZIUBC-NTCAYCPXSA-N
MW539.58 g/mol
LogP3.20
Rot. Bonds9

About 2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 18888094) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID18888094
Molecular FormulaC29H33NO9
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)NC1C(Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)OC2COC(C)(C)OC2C1OC(C)C(=O)O
InChIInChI=1S/C29H33NO9/c1-17(27(33)34)36-26-24(30-18(2)31)28(38-23-16-35-29(3,4)39-25(23)26)37-21-13-10-19(11-14-21)12-15-22(32)20-8-6-5-7-9-20/h5-15,17,23-26,28H,16H2,1-4H3,(H,30,31)(H,33,34)/b15-12+
InChIKeyBOYLSNZDKZIUBC-NTCAYCPXSA-N
XLogP3.20
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 18888094) is 2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CC(=O)NC1C(Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)OC2COC(C)(C)OC2C1OC(C)C(=O)O.
What is the InChIKey of 2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is BOYLSNZDKZIUBC-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H33NO9/c1-17(27(33)34)36-26-24(30-18(2)31)28(38-23-16-35-29(3,4)39-25(23)26)37-21-13-10-19(11-14-21)12-15-22(32)20-8-6-5-7-9-20/h5-15,17,23-26,28H,16H2,1-4H3,(H,30,31)(H,33,34)/b15-12+.
What are the key properties of 2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 539.58 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-2,2-dimethyl-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 18888094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).