2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C21H29NO8 — CID 134990887

IUPAC2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)N[C@@H]1C(OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(C)C(=O)O
InChIInChI=1S/C21H29NO8/c1-12(19(24)25)28-18-16(22-13(2)23)20(26-10-14-8-6-5-7-9-14)29-15-11-27-21(3,4)30-17(15)18/h5-9,12,15-18,20H,10-11H2,1-4H3,(H,22,23)(H,24,25)/t12?,15-,16+,17-,18-,20?/m1/s1
InChIKeyFSTPIAWBNDKLRF-JHRVLHHASA-N
MW423.46 g/mol
LogP1.44
Rot. Bonds7

About 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 134990887) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID134990887
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)N[C@@H]1C(OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(C)C(=O)O
InChIInChI=1S/C21H29NO8/c1-12(19(24)25)28-18-16(22-13(2)23)20(26-10-14-8-6-5-7-9-14)29-15-11-27-21(3,4)30-17(15)18/h5-9,12,15-18,20H,10-11H2,1-4H3,(H,22,23)(H,24,25)/t12?,15-,16+,17-,18-,20?/m1/s1
InChIKeyFSTPIAWBNDKLRF-JHRVLHHASA-N
XLogP1.44
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-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-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The IUPAC name of 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 134990887) is 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-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-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CC(=O)N[C@@H]1C(OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(C)C(=O)O.
What is the InChIKey of 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is FSTPIAWBNDKLRF-JHRVLHHASA-N. The full InChI is InChI=1S/C21H29NO8/c1-12(19(24)25)28-18-16(22-13(2)23)20(26-10-14-8-6-5-7-9-14)29-15-11-27-21(3,4)30-17(15)18/h5-9,12,15-18,20H,10-11H2,1-4H3,(H,22,23)(H,24,25)/t12?,15-,16+,17-,18-,20?/m1/s1.
What are the key properties of 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 423.46 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,7S,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 134990887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).