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

C23H25NO8 — CID 18888179

IUPAC2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid
SMILESCC(=O)NC1C(Oc2ccccc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O
InChIInChI=1S/C23H25NO8/c1-14(25)24-19-21(28-13-18(26)27)20-17(31-23(19)30-16-10-6-3-7-11-16)12-29-22(32-20)15-8-4-2-5-9-15/h2-11,17,19-23H,12-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyDVENRNKFWMZEEL-UHFFFAOYSA-N
MW443.45 g/mol
LogP1.88
Rot. Bonds7

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

2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid (PubChem CID 18888179) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid
PubChem CID18888179
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid
SMILESCC(=O)NC1C(Oc2ccccc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O
InChIInChI=1S/C23H25NO8/c1-14(25)24-19-21(28-13-18(26)27)20-17(31-23(19)30-16-10-6-3-7-11-16)12-29-22(32-20)15-8-4-2-5-9-15/h2-11,17,19-23H,12-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyDVENRNKFWMZEEL-UHFFFAOYSA-N
XLogP1.88
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-6-phenoxy-2-phenyl-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-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid (CID 18888179) is 2-[(7-acetamido-6-phenoxy-2-phenyl-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-6-phenoxy-2-phenyl-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-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid is CC(=O)NC1C(Oc2ccccc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O.
What is the InChIKey of 2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid?
The InChIKey is DVENRNKFWMZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-14(25)24-19-21(28-13-18(26)27)20-17(31-23(19)30-16-10-6-3-7-11-16)12-29-22(32-20)15-8-4-2-5-9-15/h2-11,17,19-23H,12-13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid?
2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid has a molecular weight of 443.45 g/mol, XLogP of 1.88, 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-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]acetic acid is sourced from PubChem (CID 18888179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).