2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid

C21H27NO9 — CID 102576482

IUPAC2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
SMILESCOC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](CC(=O)O)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H27NO9/c1-11(20(26)27-3)29-19-17(22-12(2)23)14(9-16(24)25)30-15-10-28-21(31-18(15)19)13-7-5-4-6-8-13/h4-8,11,14-15,17-19,21H,9-10H2,1-3H3,(H,22,23)(H,24,25)/t11-,14-,15-,17+,18-,19-,21?/m1/s1
InChIKeyGVPCQAGEIPVAQV-VGYLOKIDSA-N
MW437.45 g/mol
LogP0.79
Rot. Bonds7

About 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid

2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid (PubChem CID 102576482) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
PubChem CID102576482
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
SMILESCOC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](CC(=O)O)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H27NO9/c1-11(20(26)27-3)29-19-17(22-12(2)23)14(9-16(24)25)30-15-10-28-21(31-18(15)19)13-7-5-4-6-8-13/h4-8,11,14-15,17-19,21H,9-10H2,1-3H3,(H,22,23)(H,24,25)/t11-,14-,15-,17+,18-,19-,21?/m1/s1
InChIKeyGVPCQAGEIPVAQV-VGYLOKIDSA-N
XLogP0.79
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[[(2S,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 94005006
methyl (2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 71165833
2-[[(4aR,6S,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 56607150
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124761654
benzyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 54288087
(2S)-2-[[(2S,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 40951068
(2R)-2-[[(2R,4aS,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 98091953
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124645168
N-[8-[1-[2-[2-[(7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoyl]hydrazinyl]-1-oxopropan-2-yl]oxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4873130
2-[[7-acetamido-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888102
[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 59343782
[(8R,8aS)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 70877957

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
The IUPAC name of 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid (CID 102576482) is 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
The canonical SMILES for 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid is COC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](CC(=O)O)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
The InChIKey is GVPCQAGEIPVAQV-VGYLOKIDSA-N. The full InChI is InChI=1S/C21H27NO9/c1-11(20(26)27-3)29-19-17(22-12(2)23)14(9-16(24)25)30-15-10-28-21(31-18(15)19)13-7-5-4-6-8-13/h4-8,11,14-15,17-19,21H,9-10H2,1-3H3,(H,22,23)(H,24,25)/t11-,14-,15-,17+,18-,19-,21?/m1/s1.
What are the key properties of 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid has a molecular weight of 437.45 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid is sourced from PubChem (CID 102576482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).