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

C24H27NO8 — CID 135056226

IUPAC(2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid
SMILESCC(=O)NC1C(Oc2ccccc2)OC2COC(c3ccccc3)OC2C1O[C@H](C)C(=O)O
InChIInChI=1S/C24H27NO8/c1-14(22(27)28)30-21-19(25-15(2)26)24(31-17-11-7-4-8-12-17)32-18-13-29-23(33-20(18)21)16-9-5-3-6-10-16/h3-12,14,18-21,23-24H,13H2,1-2H3,(H,25,26)(H,27,28)/t14-,18?,19?,20?,21?,23?,24?/m1/s1
InChIKeyWUKHPPMEFIBPBN-NYQYXDTHSA-N
MW457.48 g/mol
LogP2.27
Rot. Bonds7

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

(2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid (PubChem CID 135056226) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is (2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid
PubChem CID135056226
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name(2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid
SMILESCC(=O)NC1C(Oc2ccccc2)OC2COC(c3ccccc3)OC2C1O[C@H](C)C(=O)O
InChIInChI=1S/C24H27NO8/c1-14(22(27)28)30-21-19(25-15(2)26)24(31-17-11-7-4-8-12-17)32-18-13-29-23(33-20(18)21)16-9-5-3-6-10-16/h3-12,14,18-21,23-24H,13H2,1-2H3,(H,25,26)(H,27,28)/t14-,18?,19?,20?,21?,23?,24?/m1/s1
InChIKeyWUKHPPMEFIBPBN-NYQYXDTHSA-N
XLogP2.27
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(7-acetamido-6-phenoxy-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid?
The IUPAC name of (2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid (CID 135056226) is (2R)-2-[(7-acetamido-6-phenoxy-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 (2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid?
The canonical SMILES for (2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid is CC(=O)NC1C(Oc2ccccc2)OC2COC(c3ccccc3)OC2C1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid?
The InChIKey is WUKHPPMEFIBPBN-NYQYXDTHSA-N. The full InChI is InChI=1S/C24H27NO8/c1-14(22(27)28)30-21-19(25-15(2)26)24(31-17-11-7-4-8-12-17)32-18-13-29-23(33-20(18)21)16-9-5-3-6-10-16/h3-12,14,18-21,23-24H,13H2,1-2H3,(H,25,26)(H,27,28)/t14-,18?,19?,20?,21?,23?,24?/m1/s1.
What are the key properties of (2R)-2-[(7-acetamido-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoic acid?
(2R)-2-[(7-acetamido-6-phenoxy-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 457.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-acetamido-6-phenoxy-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 135056226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).