2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

C30H29NO10 — CID 18888228

IUPAC2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCC(=O)NC1C(Oc2ccccc2C(=O)/C=C/c2ccccc2)OC2COC(c3ccco3)OC2C1OCC(=O)O
InChIInChI=1S/C30H29NO10/c1-18(32)31-26-28(37-17-25(34)35)27-24(16-38-29(41-27)23-12-7-15-36-23)40-30(26)39-22-11-6-5-10-20(22)21(33)14-13-19-8-3-2-4-9-19/h2-15,24,26-30H,16-17H2,1H3,(H,31,32)(H,34,35)/b14-13+
InChIKeyCIVDJGXBNNQOGX-BUHFOSPRSA-N
MW563.56 g/mol
LogP3.37
Rot. Bonds10

About 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (PubChem CID 18888228) has the molecular formula C30H29NO10 and a molecular weight of 563.56 g/mol. Its IUPAC name is 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
PubChem CID18888228
Molecular FormulaC30H29NO10
Molecular Weight563.56 g/mol
Exact Mass563.18
IUPAC Name2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCC(=O)NC1C(Oc2ccccc2C(=O)/C=C/c2ccccc2)OC2COC(c3ccco3)OC2C1OCC(=O)O
InChIInChI=1S/C30H29NO10/c1-18(32)31-26-28(37-17-25(34)35)27-24(16-38-29(41-27)23-12-7-15-36-23)40-30(26)39-22-11-6-5-10-20(22)21(33)14-13-19-8-3-2-4-9-19/h2-15,24,26-30H,16-17H2,1H3,(H,31,32)(H,34,35)/b14-13+
InChIKeyCIVDJGXBNNQOGX-BUHFOSPRSA-N
XLogP3.37
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-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-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-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-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (CID 18888228) is 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-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-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-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-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is CC(=O)NC1C(Oc2ccccc2C(=O)/C=C/c2ccccc2)OC2COC(c3ccco3)OC2C1OCC(=O)O.
What is the InChIKey of 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The InChIKey is CIVDJGXBNNQOGX-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H29NO10/c1-18(32)31-26-28(37-17-25(34)35)27-24(16-38-29(41-27)23-12-7-15-36-23)40-30(26)39-22-11-6-5-10-20(22)21(33)14-13-19-8-3-2-4-9-19/h2-15,24,26-30H,16-17H2,1H3,(H,31,32)(H,34,35)/b14-13+.
What are the key properties of 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid has a molecular weight of 563.56 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is sourced from PubChem (CID 18888228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).